3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

C129H117N23O7 — CID 161146421

IUPAC3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCC(=O)N1CCC(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)CC1.Cn1cncc1C(=O)N1CCC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)Cc4cccnc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4cccnc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CNC3)c3cnccc3c2)c1
InChIInChI=1S/C29H31N5O2.C28H25N5O.C27H23N5O.C26H23N5O2.C19H15N3O/c1-20(35)33-11-6-22(7-12-33)29(36)34-13-8-26(9-14-34)32-28-17-25(16-24-5-10-31-19-27(24)28)23-4-2-3-21(15-23)18-30;29-17-20-3-1-5-22(13-20)24-15-23-6-10-31-19-26(23)27(16-24)32-25-7-11-33(12-8-25)28(34)14-21-4-2-9-30-18-21;28-16-19-3-1-4-20(13-19)23-14-21-6-10-30-18-25(21)26(15-23)31-24-7-11-32(12-8-24)27(33)22-5-2-9-29-17-22;1-30-17-29-16-24(30)26(32)31-9-6-22(7-10-31)33-25-13-21(12-20-5-8-28-15-23(20)25)19-4-2-3-18(11-19)14-27;20-9-13-2-1-3-14(6-13)16-7-15-4-5-21-12-18(15)19(8-16)23-17-10-22-11-17/h2-5,10,15-17,19,22,26,32H,6-9,11-14H2,1H3;1-6,9-10,13,15-16,18-19,25,32H,7-8,11-12,14H2;1-6,9-10,13-15,17-18,24,31H,7-8,11-12H2;2-5,8,11-13,15-17,22H,6-7,9-10H2,1H3;1-8,12,17,22H,10-11H2
InChIKeyUOCODMXJHYQMFK-UHFFFAOYSA-N
MW2101.51 g/mol
LogP21.45
Rot. Bonds20

About 3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 161146421) has the molecular formula C129H117N23O7 and a molecular weight of 2101.51 g/mol. Its IUPAC name is 3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID161146421
Molecular FormulaC129H117N23O7
Molecular Weight2101.51 g/mol
Exact Mass2099.95
IUPAC Name3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCC(=O)N1CCC(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)CC1.Cn1cncc1C(=O)N1CCC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)Cc4cccnc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4cccnc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CNC3)c3cnccc3c2)c1
InChIInChI=1S/C29H31N5O2.C28H25N5O.C27H23N5O.C26H23N5O2.C19H15N3O/c1-20(35)33-11-6-22(7-12-33)29(36)34-13-8-26(9-14-34)32-28-17-25(16-24-5-10-31-19-27(24)28)23-4-2-3-21(15-23)18-30;29-17-20-3-1-5-22(13-20)24-15-23-6-10-31-19-26(23)27(16-24)32-25-7-11-33(12-8-25)28(34)14-21-4-2-9-30-18-21;28-16-19-3-1-4-20(13-19)23-14-21-6-10-30-18-25(21)26(15-23)31-24-7-11-32(12-8-24)27(33)22-5-2-9-29-17-22;1-30-17-29-16-24(30)26(32)31-9-6-22(7-10-31)33-25-13-21(12-20-5-8-28-15-23(20)25)19-4-2-3-18(11-19)14-27;20-9-13-2-1-3-14(6-13)16-7-15-4-5-21-12-18(15)19(8-16)23-17-10-22-11-17/h2-5,10,15-17,19,22,26,32H,6-9,11-14H2,1H3;1-6,9-10,13,15-16,18-19,25,32H,7-8,11-12,14H2;1-6,9-10,13-15,17-18,24,31H,7-8,11-12H2;2-5,8,11-13,15-17,22H,6-7,9-10H2,1H3;1-8,12,17,22H,10-11H2
InChIKeyUOCODMXJHYQMFK-UHFFFAOYSA-N
XLogP21.45
TPSA395.13 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002101.51
LogP ≤ 521.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Analyze 3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile with MolForge

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Related Compounds

N-[3-(8-cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
CID 155278033
2-[4-[[4-[2-[1-[3-(8-Cyanoquinolin-5-yl)oxy-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
CID 155640158
N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
CID 156173890
N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-5-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide
CID 156173907
N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-2-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
CID 156173915
N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
CID 156173916
N-[(11S,13S)-4-cyano-10,12,12-trimethyl-14-oxa-6-azatetracyclo[7.5.1.05,15.010,13]pentadeca-1(15),2,4,6,8-pentaen-11-yl]-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
CID 156183538
N-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-2-[4-[[4-[6-fluoro-2-[(3S)-2-hydroxy-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
CID 156217487
2-[4-[[4-[2-[(3S)-1-[4-(8-cyanoquinolin-5-yl)oxycyclohexyl]-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
CID 156663273
(2S,6R)-4-[5-[4-(azetidin-1-yl)-8-(4-isocyanophenyl)quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine;4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-methoxyquinolin-8-yl]benzonitrile;3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-1H-quinolin-4-one;(2S,6R)-4-[4-[4-ethoxy-8-(4-isocyanophenyl)quinolin-3-yl]phenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-[5-(4-isocyanophenyl)-4-methoxyquinolin-2-yl]phenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-2-(trifluoromethyl)quinolin-3-yl]phenyl]-2,6-dimethylmorpholine
CID 157957835
(2S,6R)-4-[5-[4-(azetidin-1-yl)-8-(4-isocyanophenyl)quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine;4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-propan-2-yloxyquinolin-8-yl]benzonitrile;3-[6-[(3R,5S)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-1H-quinolin-4-one;(2S,6R)-4-[4-[4-ethoxy-8-(4-isocyanophenyl)quinolin-3-yl]phenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-[5-(4-isocyanophenyl)-4-methoxyquinolin-2-yl]phenyl]-2,6-dimethylmorpholine;(2S,6R)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-2-(trifluoromethyl)quinolin-3-yl]phenyl]-2,6-dimethylmorpholine
CID 160938024
N-[2-[2-[2-[2-[2-[2-[3-[[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-4-pyridinyl]oxy]-2,5-dimethylphenyl]-N-methylpropanamide
CID 90327580

Frequently Asked Questions

What is the IUPAC name of 3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 161146421) is 3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is CC(=O)N1CCC(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)CC1.Cn1cncc1C(=O)N1CCC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)Cc4cccnc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4cccnc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CNC3)c3cnccc3c2)c1.
What is the InChIKey of 3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is UOCODMXJHYQMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2.C28H25N5O.C27H23N5O.C26H23N5O2.C19H15N3O/c1-20(35)33-11-6-22(7-12-33)29(36)34-13-8-26(9-14-34)32-28-17-25(16-24-5-10-31-19-27(24)28)23-4-2-3-21(15-23)18-30;29-17-20-3-1-5-22(13-20)24-15-23-6-10-31-19-26(23)27(16-24)32-25-7-11-33(12-8-25)28(34)14-21-4-2-9-30-18-21;28-16-19-3-1-4-20(13-19)23-14-21-6-10-30-18-25(21)26(15-23)31-24-7-11-32(12-8-24)27(33)22-5-2-9-29-17-22;1-30-17-29-16-24(30)26(32)31-9-6-22(7-10-31)33-25-13-21(12-20-5-8-28-15-23(20)25)19-4-2-3-18(11-19)14-27;20-9-13-2-1-3-14(6-13)16-7-15-4-5-21-12-18(15)19(8-16)23-17-10-22-11-17/h2-5,10,15-17,19,22,26,32H,6-9,11-14H2,1H3;1-6,9-10,13,15-16,18-19,25,32H,7-8,11-12,14H2;1-6,9-10,13-15,17-18,24,31H,7-8,11-12H2;2-5,8,11-13,15-17,22H,6-7,9-10H2,1H3;1-8,12,17,22H,10-11H2.
What are the key properties of 3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 2101.51 g/mol, XLogP of 21.45, 20 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 161146421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).