10-cyclopropyl-18-[(2,4-dimethoxyphenyl)methyl-methylamino]-9-oxa-2,12,14,16,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one

C29H32N6O4 — CID 177331378

IUPAC10-cyclopropyl-18-[(2,4-dimethoxyphenyl)methyl-methylamino]-9-oxa-2,12,14,16,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one
SMILESCOc1ccc(CN(C)c2cc3nc4c2ncn4C(=O)NCC(C2CC2)OCc2cccc(c2)N3)c(OC)c1
InChIInChI=1S/C29H32N6O4/c1-34(15-20-9-10-22(37-2)12-24(20)38-3)23-13-26-32-21-6-4-5-18(11-21)16-39-25(19-7-8-19)14-30-29(36)35-17-31-27(23)28(35)33-26/h4-6,9-13,17,19,25H,7-8,14-16H2,1-3H3,(H,30,36)(H,32,33)
InChIKeyRHSNGMUGMNDHFN-UHFFFAOYSA-N
MW528.61 g/mol
LogP4.70
Rot. Bonds6

About 10-cyclopropyl-18-[(2,4-dimethoxyphenyl)methyl-methylamino]-9-oxa-2,12,14,16,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one

10-cyclopropyl-18-[(2,4-dimethoxyphenyl)methyl-methylamino]-9-oxa-2,12,14,16,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one (PubChem CID 177331378) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is 10-cyclopropyl-18-[(2,4-dimethoxyphenyl)methyl-methylamino]-9-oxa-2,12,14,16,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one.

Molecular Properties

Compound Name10-cyclopropyl-18-[(2,4-dimethoxyphenyl)methyl-methylamino]-9-oxa-2,12,14,16,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one
PubChem CID177331378
Molecular FormulaC29H32N6O4
Molecular Weight528.61 g/mol
Exact Mass528.25
IUPAC Name10-cyclopropyl-18-[(2,4-dimethoxyphenyl)methyl-methylamino]-9-oxa-2,12,14,16,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one
SMILESCOc1ccc(CN(C)c2cc3nc4c2ncn4C(=O)NCC(C2CC2)OCc2cccc(c2)N3)c(OC)c1
InChIInChI=1S/C29H32N6O4/c1-34(15-20-9-10-22(37-2)12-24(20)38-3)23-13-26-32-21-6-4-5-18(11-21)16-39-25(19-7-8-19)14-30-29(36)35-17-31-27(23)28(35)33-26/h4-6,9-13,17,19,25H,7-8,14-16H2,1-3H3,(H,30,36)(H,32,33)
InChIKeyRHSNGMUGMNDHFN-UHFFFAOYSA-N
XLogP4.70
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 10-cyclopropyl-18-[(2,4-dimethoxyphenyl)methyl-methylamino]-9-oxa-2,12,14,16,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one with MolForge

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Related Compounds

(10R,13R)-20-[(2,4-dimethoxyphenyl)methyl-methylamino]-5-(2-hydroxypropan-2-yl)-9-oxa-2,14,16,18,22-pentazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(22),3(24),4,6,17,19(23),20-heptaen-15-one
CID 177331678
methyl (10R,13R)-20-[(2,4-dimethoxyphenyl)methyl-methylamino]-15-oxo-9-oxa-2,4,14,16,18,22-hexazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(22),3(24),4,6,17,19(23),20-heptaene-5-carboxylate
CID 177331217
(10R,13R)-20-[(2,4-dimethoxyphenyl)methyl-methylamino]-5-(2-methoxycyclohexyl)-9-oxa-2,5,14,16,18,22-hexazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(22),3(24),6,17,19(23),20-hexaene-4,15-dione
CID 177332283
18-[(2,4-dimethoxyphenyl)methyl-methylamino]-5-(2-methylmorpholin-4-yl)-9-oxa-2,12,14,16,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one
CID 177331447
(10R,13R)-20-[(2,4-dimethoxyphenyl)methyl-methylamino]-5-(3-methoxycyclohexyl)-9-oxa-2,5,14,16,18,22-hexazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(22),3(24),6,17,19(23),20-hexaene-4,15-dione
CID 177331291
12-fluoro-4-methoxy-21-(methylamino)-9-oxa-2,15,17,19,23-pentazapentacyclo[15.5.2.13,7.010,14.020,24]pentacosa-1(23),3,5,7(25),18,20(24),21-heptaen-16-one
CID 177331667
N-[(1R,2R)-2-[[8-amino-2-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]cyclobutyl]-5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide
CID 177331189
(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,12,14,16,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one
CID 177330892
5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide;3-(cyclobutyloxymethyl)-5-(2-methoxyphenyl)aniline
CID 177332377
(10R,13R)-20-(methylamino)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-oxa-2,14,16,18,22-pentazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(22),3,5,7(24),17,19(23),20-heptaen-15-one
CID 177330960
4-bromo-5-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-methylpyridazin-3-one
CID 133302816
N-[(1R,2R)-2-[(4-amino-5-ethoxy-2-pyridinyl)methoxy]cyclobutyl]-5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide
CID 177332473

Frequently Asked Questions

What is the IUPAC name of 10-cyclopropyl-18-[(2,4-dimethoxyphenyl)methyl-methylamino]-9-oxa-2,12,14,16,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one?
The IUPAC name of 10-cyclopropyl-18-[(2,4-dimethoxyphenyl)methyl-methylamino]-9-oxa-2,12,14,16,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one (CID 177331378) is 10-cyclopropyl-18-[(2,4-dimethoxyphenyl)methyl-methylamino]-9-oxa-2,12,14,16,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one.
What is the SMILES notation for 10-cyclopropyl-18-[(2,4-dimethoxyphenyl)methyl-methylamino]-9-oxa-2,12,14,16,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one?
The canonical SMILES for 10-cyclopropyl-18-[(2,4-dimethoxyphenyl)methyl-methylamino]-9-oxa-2,12,14,16,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one is COc1ccc(CN(C)c2cc3nc4c2ncn4C(=O)NCC(C2CC2)OCc2cccc(c2)N3)c(OC)c1.
What is the InChIKey of 10-cyclopropyl-18-[(2,4-dimethoxyphenyl)methyl-methylamino]-9-oxa-2,12,14,16,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one?
The InChIKey is RHSNGMUGMNDHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-34(15-20-9-10-22(37-2)12-24(20)38-3)23-13-26-32-21-6-4-5-18(11-21)16-39-25(19-7-8-19)14-30-29(36)35-17-31-27(23)28(35)33-26/h4-6,9-13,17,19,25H,7-8,14-16H2,1-3H3,(H,30,36)(H,32,33).
What are the key properties of 10-cyclopropyl-18-[(2,4-dimethoxyphenyl)methyl-methylamino]-9-oxa-2,12,14,16,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one?
10-cyclopropyl-18-[(2,4-dimethoxyphenyl)methyl-methylamino]-9-oxa-2,12,14,16,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one has a molecular weight of 528.61 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-cyclopropyl-18-[(2,4-dimethoxyphenyl)methyl-methylamino]-9-oxa-2,12,14,16,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one is sourced from PubChem (CID 177331378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).