(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

C34H41N7O6 — CID 177331291

IUPAC(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
SMILESCOc1ccc(CN(C)c2cc3nc4c2ncn4C(=O)N[C@@H]2CC[C@H]2OCc2cc(c(=O)n(C4CCCC(OC)C4)c2)N3)c(OC)c1
InChIInChI=1S/C34H41N7O6/c1-39(17-21-8-9-24(45-3)14-29(21)46-4)27-15-30-36-26-12-20(16-40(33(26)42)22-6-5-7-23(13-22)44-2)18-47-28-11-10-25(28)37-34(43)41-19-35-31(27)32(41)38-30/h8-9,12,14-16,19,22-23,25,28H,5-7,10-11,13,17-18H2,1-4H3,(H,36,38)(H,37,43)/t22?,23?,25-,28-/m1/s1
InChIKeyQXZORHAYWQAJIG-UMDVLFEBSA-N
MW643.75 g/mol
LogP4.74
Rot. Bonds7

About (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

(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 (PubChem CID 177331291) 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-(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.

Molecular Properties

Compound Name(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
PubChem CID177331291
Molecular FormulaC34H41N7O6
Molecular Weight643.75 g/mol
Exact Mass643.31
IUPAC Name(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
SMILESCOc1ccc(CN(C)c2cc3nc4c2ncn4C(=O)N[C@@H]2CC[C@H]2OCc2cc(c(=O)n(C4CCCC(OC)C4)c2)N3)c(OC)c1
InChIInChI=1S/C34H41N7O6/c1-39(17-21-8-9-24(45-3)14-29(21)46-4)27-15-30-36-26-12-20(16-40(33(26)42)22-6-5-7-23(13-22)44-2)18-47-28-11-10-25(28)37-34(43)41-19-35-31(27)32(41)38-30/h8-9,12,14-16,19,22-23,25,28H,5-7,10-11,13,17-18H2,1-4H3,(H,36,38)(H,37,43)/t22?,23?,25-,28-/m1/s1
InChIKeyQXZORHAYWQAJIG-UMDVLFEBSA-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-(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 with MolForge

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Related Compounds

(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
(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
5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide;3-(cyclobutyloxymethyl)-5-(2-methoxyphenyl)aniline
CID 177332377
methyl 3-[2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]cyclohexane-1-carboxylate
CID 164764068
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CN(C)c2cc3nc4c2ncn4C(=O)N[C@@H]2CC[C@H]2OCc2cc(c(=O)n(C4CCCC(OC)C4)c2)N3)c(OC)c1.
What is the InChIKey of (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?
The InChIKey is QXZORHAYWQAJIG-UMDVLFEBSA-N. The full InChI is InChI=1S/C34H41N7O6/c1-39(17-21-8-9-24(45-3)14-29(21)46-4)27-15-30-36-26-12-20(16-40(33(26)42)22-6-5-7-23(13-22)44-2)18-47-28-11-10-25(28)37-34(43)41-19-35-31(27)32(41)38-30/h8-9,12,14-16,19,22-23,25,28H,5-7,10-11,13,17-18H2,1-4H3,(H,36,38)(H,37,43)/t22?,23?,25-,28-/m1/s1.
What are the key properties of (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?
(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 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-(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 is sourced from PubChem (CID 177331291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).