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

C29H31N7O6 — CID 177331217

IUPACmethyl (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
SMILESCOC(=O)c1cc2cc(n1)Nc1cc(N(C)Cc3ccc(OC)cc3OC)c3ncn(c3n1)C(=O)N[C@@H]1CC[C@H]1OC2
InChIInChI=1S/C29H31N7O6/c1-35(13-17-5-6-18(39-2)11-23(17)40-3)21-12-25-33-24-10-16(9-20(31-24)28(37)41-4)14-42-22-8-7-19(22)32-29(38)36-15-30-26(21)27(36)34-25/h5-6,9-12,15,19,22H,7-8,13-14H2,1-4H3,(H,32,38)(H,31,33,34)/t19-,22-/m1/s1
InChIKeyBTSFFEVFFNQDNP-DENIHFKCSA-N
MW573.61 g/mol
LogP3.63
Rot. Bonds6

About 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

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 (PubChem CID 177331217) has the molecular formula C29H31N7O6 and a molecular weight of 573.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID177331217
Molecular FormulaC29H31N7O6
Molecular Weight573.61 g/mol
Exact Mass573.23
IUPAC Namemethyl (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
SMILESCOC(=O)c1cc2cc(n1)Nc1cc(N(C)Cc3ccc(OC)cc3OC)c3ncn(c3n1)C(=O)N[C@@H]1CC[C@H]1OC2
InChIInChI=1S/C29H31N7O6/c1-35(13-17-5-6-18(39-2)11-23(17)40-3)21-12-25-33-24-10-16(9-20(31-24)28(37)41-4)14-42-22-8-7-19(22)32-29(38)36-15-30-26(21)27(36)34-25/h5-6,9-12,15,19,22H,7-8,13-14H2,1-4H3,(H,32,38)(H,31,33,34)/t19-,22-/m1/s1
InChIKeyBTSFFEVFFNQDNP-DENIHFKCSA-N
XLogP3.63
TPSA141.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 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
(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
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
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
(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
(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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc2cc(n1)Nc1cc(N(C)Cc3ccc(OC)cc3OC)c3ncn(c3n1)C(=O)N[C@@H]1CC[C@H]1OC2.
What is the InChIKey of 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?
The InChIKey is BTSFFEVFFNQDNP-DENIHFKCSA-N. The full InChI is InChI=1S/C29H31N7O6/c1-35(13-17-5-6-18(39-2)11-23(17)40-3)21-12-25-33-24-10-16(9-20(31-24)28(37)41-4)14-42-22-8-7-19(22)32-29(38)36-15-30-26(21)27(36)34-25/h5-6,9-12,15,19,22H,7-8,13-14H2,1-4H3,(H,32,38)(H,31,33,34)/t19-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 573.61 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177331217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).