(3R)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;(3S)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)-2,3-dihydroisoindol-1-one

C80H86N18O6 — CID 157394519

IUPAC(3R)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;(3S)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)-2,3-dihydroisoindol-1-one
SMILESC[C@@H]1NC(=O)c2c(Nc3ccc(N4CCC(O)CC4)cn3)ccc(-c3ccnc4c3ccn4C)c21.C[C@H]1NC(=O)c2c(Nc3ccc(N4CCC(O)CC4)cn3)ccc(-c3ccnc4c3ccn4C)c21.O=C1NCc2c(-c3cnc4n3CCCCC4)ccc(Nc3ccc(N4CCC(O)CC4)cn3)c21
InChIInChI=1S/2C27H28N6O2.C26H30N6O2/c2*1-16-24-20(19-7-11-28-26-21(19)10-12-32(26)2)4-5-22(25(24)27(35)30-16)31-23-6-3-17(15-29-23)33-13-8-18(34)9-14-33;33-18-9-12-31(13-10-18)17-5-8-23(27-14-17)30-21-7-6-19(20-15-29-26(34)25(20)21)22-16-28-24-4-2-1-3-11-32(22)24/h2*3-7,10-12,15-16,18,34H,8-9,13-14H2,1-2H3,(H,29,31)(H,30,35);5-8,14,16,18,33H,1-4,9-13,15H2,(H,27,30)(H,29,34)/t2*16-;/m10./s1
InChIKeyBMKIATCVMVFEAY-CQYLEEIWSA-N
MW1395.69 g/mol
LogP11.91
Rot. Bonds12

About (3R)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;(3S)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)-2,3-dihydroisoindol-1-one

(3R)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;(3S)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)-2,3-dihydroisoindol-1-one (PubChem CID 157394519) has the molecular formula C80H86N18O6 and a molecular weight of 1395.69 g/mol. Its IUPAC name is (3R)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;(3S)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3R)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;(3S)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)-2,3-dihydroisoindol-1-one
PubChem CID157394519
Molecular FormulaC80H86N18O6
Molecular Weight1395.69 g/mol
Exact Mass1394.70
IUPAC Name(3R)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;(3S)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)-2,3-dihydroisoindol-1-one
SMILESC[C@@H]1NC(=O)c2c(Nc3ccc(N4CCC(O)CC4)cn3)ccc(-c3ccnc4c3ccn4C)c21.C[C@H]1NC(=O)c2c(Nc3ccc(N4CCC(O)CC4)cn3)ccc(-c3ccnc4c3ccn4C)c21.O=C1NCc2c(-c3cnc4n3CCCCC4)ccc(Nc3ccc(N4CCC(O)CC4)cn3)c21
InChIInChI=1S/2C27H28N6O2.C26H30N6O2/c2*1-16-24-20(19-7-11-28-26-21(19)10-12-32(26)2)4-5-22(25(24)27(35)30-16)31-23-6-3-17(15-29-23)33-13-8-18(34)9-14-33;33-18-9-12-31(13-10-18)17-5-8-23(27-14-17)30-21-7-6-19(20-15-29-26(34)25(20)21)22-16-28-24-4-2-1-3-11-32(22)24/h2*3-7,10-12,15-16,18,34H,8-9,13-14H2,1-2H3,(H,29,31)(H,30,35);5-8,14,16,18,33H,1-4,9-13,15H2,(H,27,30)(H,29,34)/t2*16-;/m10./s1
InChIKeyBMKIATCVMVFEAY-CQYLEEIWSA-N
XLogP11.91
TPSA285.93 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001395.69
LogP ≤ 511.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Analyze (3R)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;(3S)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

16-(hydroxymethyl)-22-[(E)-2-(1H-imidazol-1-yl)ethenyl]-4,14,18-triazaheptacyclo[12.10.2.0^{2,6}.0^{7,26}.0^{8,13}.0^{18,25}.0^{19,24}]hexacosa-1(25),2(6),7(26),8,10,12,19(24),20,22-nonaen-3-one
CID 44430909
16-(hydroxymethyl)-22-[(1E)-3-(1H-imidazol-1-yl)prop-1-en-1-yl]-4,14,18-triazaheptacyclo[12.10.2.0^{2,6}.0^{7,26}.0^{8,13}.0^{18,25}.0^{19,24}]hexacosa-1(25),2(6),7(26),8,10,12,19(24),20,22-nonaen-3-one
CID 44430910
5-Fluoro-7-[[5-(4-hydroxy-1-piperidyl)-2-pyridyl)amino]-4-(1-methylpyrrolo [2,3-b]pyridin-4-yl)isoindolin-1-one
CID 156152902
7-[[5-(4-Hydroxy-1-piperidyl)-2-pyridyl]amino]-4-[7-(trifluorometh-yl)imidazo[1,2-a]pyridin-3-yl[isoindolin-1-one
CID 156162750
7-[[5-(4-Hydroxy-1-piperidyl)-2-pyridyl]amino]-4-[6-(trifluorometh-yl)imidazo[1,2-a]pyridin-3-yl[isoindolin-1-one
CID 156162807
4-(7-Fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one
CID 156162848
7-[[5-(4-Hydroxy-1-piperidyl)-2-pyridyl]amino]-4-[8-(trifluorometh-yl)imidazo[1,2-a]pyridin-3-yl[isoindolin-1-one
CID 156162872
4-(8-Fluoro-7-methyl-imidazo[1,2-a]pyridin-3-yl)-7-[[5-(4-hydroxy-1-piperidyl)-2-pyridyl]amino [isoindolin-1-one
CID 156162909
4-[7-(Difluorometh-yl)imidazo[1,2-a]pyridin-3-yl]-7-[[5-(4-hydroxy-1-piperidyl)-2-pyripyl]amino] isoindolin-1-one
CID 156162957
4-(7-Fluoroimidazo [1,2-a]pyridin-3-yl)-7-((5-(8-hydroxy-3-azabicyclo [3.2.1]octan-3-yl)pyridin-2-yl)amino)isoin-dolin-1-one
CID 156162966
4-(7-Fluoroimidazo [1,2-a]pyridin-3-yl)-7-((5-(4-hydroxy-4-((4-methylpiperazin-1-yl)methyl)pip-eridin-1-yl)pyridin-2-yl)amino)isoin-dolin-1-one
CID 156163023
7-[[6-[(dimethylamino)-methyl]-5-[(3S)-3-hydroxypyrro-lidin-1-yl]]-2-pyridyl]amino]-4-(7-fluoroimidazo [1,2-a]pyridin-3-yl)isoindolin-1-one
CID 156163043

Frequently Asked Questions

What is the IUPAC name of (3R)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;(3S)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)-2,3-dihydroisoindol-1-one?
The IUPAC name of (3R)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;(3S)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)-2,3-dihydroisoindol-1-one (CID 157394519) is (3R)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;(3S)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3R)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;(3S)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3R)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;(3S)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)-2,3-dihydroisoindol-1-one is C[C@@H]1NC(=O)c2c(Nc3ccc(N4CCC(O)CC4)cn3)ccc(-c3ccnc4c3ccn4C)c21.C[C@H]1NC(=O)c2c(Nc3ccc(N4CCC(O)CC4)cn3)ccc(-c3ccnc4c3ccn4C)c21.O=C1NCc2c(-c3cnc4n3CCCCC4)ccc(Nc3ccc(N4CCC(O)CC4)cn3)c21.
What is the InChIKey of (3R)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;(3S)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)-2,3-dihydroisoindol-1-one?
The InChIKey is BMKIATCVMVFEAY-CQYLEEIWSA-N. The full InChI is InChI=1S/2C27H28N6O2.C26H30N6O2/c2*1-16-24-20(19-7-11-28-26-21(19)10-12-32(26)2)4-5-22(25(24)27(35)30-16)31-23-6-3-17(15-29-23)33-13-8-18(34)9-14-33;33-18-9-12-31(13-10-18)17-5-8-23(27-14-17)30-21-7-6-19(20-15-29-26(34)25(20)21)22-16-28-24-4-2-1-3-11-32(22)24/h2*3-7,10-12,15-16,18,34H,8-9,13-14H2,1-2H3,(H,29,31)(H,30,35);5-8,14,16,18,33H,1-4,9-13,15H2,(H,27,30)(H,29,34)/t2*16-;/m10./s1.
What are the key properties of (3R)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;(3S)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)-2,3-dihydroisoindol-1-one?
(3R)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;(3S)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 1395.69 g/mol, XLogP of 11.91, 12 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;(3S)-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-3-methyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 157394519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).