(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

C34H41N7O6 — CID 177332283

IUPAC(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
SMILESCOc1ccc(CN(C)c2cc3nc4c2ncn4C(=O)N[C@@H]2CC[C@H]2OCc2cc(c(=O)n(C4CCCCC4OC)c2)N3)c(OC)c1
InChIInChI=1S/C34H41N7O6/c1-39(17-21-9-10-22(44-2)14-29(21)46-4)26-15-30-36-24-13-20(16-40(33(24)42)25-7-5-6-8-28(25)45-3)18-47-27-12-11-23(27)37-34(43)41-19-35-31(26)32(41)38-30/h9-10,13-16,19,23,25,27-28H,5-8,11-12,17-18H2,1-4H3,(H,36,38)(H,37,43)/t23-,25?,27-,28?/m1/s1
InChIKeyOJBGJVRFAWLYCD-QXQSMZJYSA-N
MW643.75 g/mol
LogP4.74
Rot. Bonds7

About (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

(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 (PubChem CID 177332283) has the molecular formula C34H41N7O6 and a molecular weight of 643.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177332283
Molecular FormulaC34H41N7O6
Molecular Weight643.75 g/mol
Exact Mass643.31
IUPAC Name(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
SMILESCOc1ccc(CN(C)c2cc3nc4c2ncn4C(=O)N[C@@H]2CC[C@H]2OCc2cc(c(=O)n(C4CCCCC4OC)c2)N3)c(OC)c1
InChIInChI=1S/C34H41N7O6/c1-39(17-21-9-10-22(44-2)14-29(21)46-4)26-15-30-36-24-13-20(16-40(33(24)42)25-7-5-6-8-28(25)45-3)18-47-27-12-11-23(27)37-34(43)41-19-35-31(26)32(41)38-30/h9-10,13-16,19,23,25,27-28H,5-8,11-12,17-18H2,1-4H3,(H,36,38)(H,37,43)/t23-,25?,27-,28?/m1/s1
InChIKeyOJBGJVRFAWLYCD-QXQSMZJYSA-N
XLogP4.74
TPSA134.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.75
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
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
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
(14R,17R)-8-methyl-24-(methylamino)-5,13-dioxa-2,8,18,20,22,26-hexazahexacyclo[18.5.2.13,11.04,9.014,17.023,27]octacosa-1(26),3,9,11(28),21,23(27),24-heptaen-19-one
CID 177332094
(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
(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
(10R,13R)-20-(methylamino)-5-morpholin-4-yl-9-oxa-2,4,14,16,18,21,22-heptazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(21),3,5,7(24),17,19,22-heptaen-15-one
CID 177331675
4-bromo-5-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-methylpyridazin-3-one
CID 133302816
5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide;3-(cyclobutyloxymethyl)-5-(2-methoxyphenyl)aniline
CID 177332377
(11R)-4-methoxy-11-methyl-18-(methylamino)-9-oxa-2,6,12,14,16,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one
CID 177332088

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CN(C)c2cc3nc4c2ncn4C(=O)N[C@@H]2CC[C@H]2OCc2cc(c(=O)n(C4CCCCC4OC)c2)N3)c(OC)c1.
What is the InChIKey of (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?
The InChIKey is OJBGJVRFAWLYCD-QXQSMZJYSA-N. The full InChI is InChI=1S/C34H41N7O6/c1-39(17-21-9-10-22(44-2)14-29(21)46-4)26-15-30-36-24-13-20(16-40(33(24)42)25-7-5-6-8-28(25)45-3)18-47-27-12-11-23(27)37-34(43)41-19-35-31(26)32(41)38-30/h9-10,13-16,19,23,25,27-28H,5-8,11-12,17-18H2,1-4H3,(H,36,38)(H,37,43)/t23-,25?,27-,28?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 643.75 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177332283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).