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

C31H37N7O5 — CID 177331447

IUPAC18-[(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
SMILESCOc1ccc(CN(C)c2cc3nc4c2ncn4C(=O)NCCOCc2cc(cc(N4CCOC(C)C4)c2)N3)c(OC)c1
InChIInChI=1S/C31H37N7O5/c1-20-16-37(8-10-43-20)24-12-21-11-23(13-24)34-28-15-26(36(2)17-22-5-6-25(40-3)14-27(22)41-4)29-30(35-28)38(19-33-29)31(39)32-7-9-42-18-21/h5-6,11-15,19-20H,7-10,16-18H2,1-4H3,(H,32,39)(H,34,35)
InChIKeyIAECITWDZSIYNX-UHFFFAOYSA-N
MW587.68 g/mol
LogP4.14
Rot. Bonds6

About 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

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 (PubChem CID 177331447) has the molecular formula C31H37N7O5 and a molecular weight of 587.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-[(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
PubChem CID177331447
Molecular FormulaC31H37N7O5
Molecular Weight587.68 g/mol
Exact Mass587.29
IUPAC Name18-[(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
SMILESCOc1ccc(CN(C)c2cc3nc4c2ncn4C(=O)NCCOCc2cc(cc(N4CCOC(C)C4)c2)N3)c(OC)c1
InChIInChI=1S/C31H37N7O5/c1-20-16-37(8-10-43-20)24-12-21-11-23(13-24)34-28-15-26(36(2)17-22-5-6-25(40-3)14-27(22)41-4)29-30(35-28)38(19-33-29)31(39)32-7-9-42-18-21/h5-6,11-15,19-20H,7-10,16-18H2,1-4H3,(H,32,39)(H,34,35)
InChIKeyIAECITWDZSIYNX-UHFFFAOYSA-N
XLogP4.14
TPSA115.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 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
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
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
(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-(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
(4S)-1-[7-[(2,4-dimethoxyphenyl)methyl-methylamino]-5-methylimidazo[4,5-b]pyridin-3-yl]-4-methyl-5-[[3-nitro-5-[(6S)-2,2,6-trimethylmorpholin-4-yl]phenyl]methoxy]pentan-1-one
CID 177330927
2-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 24566301
(10R,13R)-20-(methylamino)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-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 177331804
(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-methoxy-2-(2-methylmorpholin-4-yl)phenyl]methanamine
CID 81298189
3-methoxy-5-(2-methylmorpholin-4-yl)aniline
CID 80726541

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN(C)c2cc3nc4c2ncn4C(=O)NCCOCc2cc(cc(N4CCOC(C)C4)c2)N3)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is IAECITWDZSIYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O5/c1-20-16-37(8-10-43-20)24-12-21-11-23(13-24)34-28-15-26(36(2)17-22-5-6-25(40-3)14-27(22)41-4)29-30(35-28)38(19-33-29)31(39)32-7-9-42-18-21/h5-6,11-15,19-20H,7-10,16-18H2,1-4H3,(H,32,39)(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 587.68 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177331447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).