3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

C28H36N6O3 — CID 1170581

IUPAC3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1CN(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C28H36N6O3/c1-7-28(3,4)34-26(30-31-32-34)18-33(13-12-20-9-11-24(36-5)25(15-20)37-6)17-22-16-21-14-19(2)8-10-23(21)29-27(22)35/h8-11,14-16H,7,12-13,17-18H2,1-6H3,(H,29,35)
InChIKeyKRKMGDXSSIWFOL-UHFFFAOYSA-N
MW504.64 g/mol
LogP4.23
Rot. Bonds11

About 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 1170581) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID1170581
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC Name3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1CN(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C28H36N6O3/c1-7-28(3,4)34-26(30-31-32-34)18-33(13-12-20-9-11-24(36-5)25(15-20)37-6)17-22-16-21-14-19(2)8-10-23(21)29-27(22)35/h8-11,14-16H,7,12-13,17-18H2,1-6H3,(H,29,35)
InChIKeyKRKMGDXSSIWFOL-UHFFFAOYSA-N
XLogP4.23
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-[[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
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200650
3-[[(4-fluorophenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1464255
6-methoxy-3-[[(4-methoxyphenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 1171585
3-[[(1-tert-butyltetrazol-5-yl)methyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200452
7-methoxy-3-[[(4-methoxyphenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 1171486
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464082
3-[[(1-cyclopentyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1170701
3-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170556
3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1171586
3-[[(1-tert-butyltetrazol-5-yl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1170678

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]-6-methyl-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]-6-methyl-1H-quinolin-2-one (CID 1170581) is 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-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]-6-methyl-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]-6-methyl-1H-quinolin-2-one is CCC(C)(C)n1nnnc1CN(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)ccc2[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]-6-methyl-1H-quinolin-2-one?
The InChIKey is KRKMGDXSSIWFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-7-28(3,4)34-26(30-31-32-34)18-33(13-12-20-9-11-24(36-5)25(15-20)37-6)17-22-16-21-14-19(2)8-10-23(21)29-27(22)35/h8-11,14-16H,7,12-13,17-18H2,1-6H3,(H,29,35).
What are the key properties of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 504.64 g/mol, XLogP of 4.23, 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]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1170581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).