3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

C29H38N6O3 — CID 1171385

IUPAC3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1CN(CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)cc(C)cc2[nH]c1=O
InChIInChI=1S/C29H38N6O3/c1-8-29(4,5)35-27(31-32-33-35)18-34(12-11-21-9-10-25(37-6)26(15-21)38-7)17-22-16-23-20(3)13-19(2)14-24(23)30-28(22)36/h9-10,13-16H,8,11-12,17-18H2,1-7H3,(H,30,36)
InChIKeyJCJZOFZDWIERCS-UHFFFAOYSA-N
MW518.66 g/mol
LogP4.54
Rot. Bonds11

About 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 1171385) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID1171385
Molecular FormulaC29H38N6O3
Molecular Weight518.66 g/mol
Exact Mass518.30
IUPAC Name3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1CN(CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)cc(C)cc2[nH]c1=O
InChIInChI=1S/C29H38N6O3/c1-8-29(4,5)35-27(31-32-33-35)18-34(12-11-21-9-10-25(37-6)26(15-21)38-7)17-22-16-23-20(3)13-19(2)14-24(23)30-28(22)36/h9-10,13-16H,8,11-12,17-18H2,1-7H3,(H,30,36)
InChIKeyJCJZOFZDWIERCS-UHFFFAOYSA-N
XLogP4.54
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170581
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1171592
3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171457
5,7-dimethyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 1171381
3-[[(4-fluorophenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1464255
3-[[cyclohexyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171383
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464082
7-methoxy-3-[[(4-methoxyphenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 1171486
3-[[1,3-benzodioxol-5-ylmethyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171369
3-[[(1-benzyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1171251
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200650
6-methoxy-3-[[(4-methoxyphenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 1171585

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 1171385) is 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is CCC(C)(C)n1nnnc1CN(CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)cc(C)cc2[nH]c1=O.
What is the InChIKey of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is JCJZOFZDWIERCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-8-29(4,5)35-27(31-32-33-35)18-34(12-11-21-9-10-25(37-6)26(15-21)38-7)17-22-16-23-20(3)13-19(2)14-24(23)30-28(22)36/h9-10,13-16H,8,11-12,17-18H2,1-7H3,(H,30,36).
What are the key properties of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 518.66 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1171385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).