(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

C31H36N6O5 — CID 177331678

IUPAC(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
SMILESCOc1ccc(CN(C)c2cc3nc4c2ncn4C(=O)N[C@@H]2CC[C@H]2OCc2cc(cc(C(C)(C)O)c2)N3)c(OC)c1
InChIInChI=1S/C31H36N6O5/c1-31(2,39)20-10-18-11-21(12-20)33-27-14-24(36(3)15-19-6-7-22(40-4)13-26(19)41-5)28-29(35-27)37(17-32-28)30(38)34-23-8-9-25(23)42-16-18/h6-7,10-14,17,23,25,39H,8-9,15-16H2,1-5H3,(H,33,35)(H,34,38)/t23-,25-/m1/s1
InChIKeyDRPPQVZYEZKROY-ILBGXUMGSA-N
MW572.67 g/mol
LogP4.67
Rot. Bonds6

About (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

(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 (PubChem CID 177331678) has the molecular formula C31H36N6O5 and a molecular weight of 572.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177331678
Molecular FormulaC31H36N6O5
Molecular Weight572.67 g/mol
Exact Mass572.27
IUPAC Name(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
SMILESCOc1ccc(CN(C)c2cc3nc4c2ncn4C(=O)N[C@@H]2CC[C@H]2OCc2cc(cc(C(C)(C)O)c2)N3)c(OC)c1
InChIInChI=1S/C31H36N6O5/c1-31(2,39)20-10-18-11-21(12-20)33-27-14-24(36(3)15-19-6-7-22(40-4)13-26(19)41-5)28-29(35-27)37(17-32-28)30(38)34-23-8-9-25(23)42-16-18/h6-7,10-14,17,23,25,39H,8-9,15-16H2,1-5H3,(H,33,35)(H,34,38)/t23-,25-/m1/s1
InChIKeyDRPPQVZYEZKROY-ILBGXUMGSA-N
XLogP4.67
TPSA123.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.67
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

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
(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-(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
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-(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
(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
(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
2-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 24566301
(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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CN(C)c2cc3nc4c2ncn4C(=O)N[C@@H]2CC[C@H]2OCc2cc(cc(C(C)(C)O)c2)N3)c(OC)c1.
What is the InChIKey of (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?
The InChIKey is DRPPQVZYEZKROY-ILBGXUMGSA-N. The full InChI is InChI=1S/C31H36N6O5/c1-31(2,39)20-10-18-11-21(12-20)33-27-14-24(36(3)15-19-6-7-22(40-4)13-26(19)41-5)28-29(35-27)37(17-32-28)30(38)34-23-8-9-25(23)42-16-18/h6-7,10-14,17,23,25,39H,8-9,15-16H2,1-5H3,(H,33,35)(H,34,38)/t23-,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 572.67 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177331678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).