(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

C37H48N6O7 — CID 177330927

IUPAC(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
SMILESCOc1ccc(CN(C)c2cc(C)nc3c2ncn3C(=O)CC[C@H](C)COCc2cc(N3C[C@H](C)OC(C)(C)C3)cc([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C37H48N6O7/c1-24(20-49-21-27-14-29(16-30(15-27)43(45)46)41-18-26(3)50-37(4,5)22-41)9-12-34(44)42-23-38-35-32(13-25(2)39-36(35)42)40(6)19-28-10-11-31(47-7)17-33(28)48-8/h10-11,13-17,23-24,26H,9,12,18-22H2,1-8H3/t24-,26-/m0/s1
InChIKeyYKJXZCQLZVDPQE-AHWVRZQESA-N
MW688.83 g/mol
LogP6.58
Rot. Bonds14

About (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

(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 (PubChem CID 177330927) has the molecular formula C37H48N6O7 and a molecular weight of 688.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177330927
Molecular FormulaC37H48N6O7
Molecular Weight688.83 g/mol
Exact Mass688.36
IUPAC Name(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
SMILESCOc1ccc(CN(C)c2cc(C)nc3c2ncn3C(=O)CC[C@H](C)COCc2cc(N3C[C@H](C)OC(C)(C)C3)cc([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C37H48N6O7/c1-24(20-49-21-27-14-29(16-30(15-27)43(45)46)41-18-26(3)50-37(4,5)22-41)9-12-34(44)42-23-38-35-32(13-25(2)39-36(35)42)40(6)19-28-10-11-31(47-7)17-33(28)48-8/h10-11,13-17,23-24,26H,9,12,18-22H2,1-8H3/t24-,26-/m0/s1
InChIKeyYKJXZCQLZVDPQE-AHWVRZQESA-N
XLogP6.58
TPSA134.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[(2R,3R)-3-[[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-nitrophenyl]methoxy]butan-2-yl]purine-9-carboxamide
CID 177331843
2-(2,4-dimethoxyphenyl)-1-[(6R)-2,2,6-trimethylmorpholin-4-yl]ethanone
CID 95586217
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
5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide;3-(cyclobutyloxymethyl)-5-(2-methoxyphenyl)aniline
CID 177332377
N-[(1R,2R)-2-[[8-amino-2-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]cyclobutyl]-5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide
CID 177331189
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
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
2-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 18155963
(4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate
CID 66574321
N-[(2,4-dimethoxyphenyl)methyl]-4-(3,5-dimethylpiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 112790507
(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
5-methoxy-2-[(2,2,6-trimethylmorpholin-4-yl)methyl]phenol
CID 82978872

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CN(C)c2cc(C)nc3c2ncn3C(=O)CC[C@H](C)COCc2cc(N3C[C@H](C)OC(C)(C)C3)cc([N+](=O)[O-])c2)c(OC)c1.
What is the InChIKey of (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?
The InChIKey is YKJXZCQLZVDPQE-AHWVRZQESA-N. The full InChI is InChI=1S/C37H48N6O7/c1-24(20-49-21-27-14-29(16-30(15-27)43(45)46)41-18-26(3)50-37(4,5)22-41)9-12-34(44)42-23-38-35-32(13-25(2)39-36(35)42)40(6)19-28-10-11-31(47-7)17-33(28)48-8/h10-11,13-17,23-24,26H,9,12,18-22H2,1-8H3/t24-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 688.83 g/mol, XLogP of 6.58, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177330927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).