3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one

C32H36N6O3 — CID 1464083

IUPAC3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(CCN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)Cc2nnnn2CCc2ccccc2)cc1OC
InChIInChI=1S/C32H36N6O3/c1-22-10-12-26-19-27(32(39)33-31(26)23(22)2)20-37(16-14-25-11-13-28(40-3)29(18-25)41-4)21-30-34-35-36-38(30)17-15-24-8-6-5-7-9-24/h5-13,18-19H,14-17,20-21H2,1-4H3,(H,33,39)
InChIKeyNPDXKUWJUGOWGO-UHFFFAOYSA-N
MW552.68 g/mol
LogP4.64
Rot. Bonds12

About 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 1464083) has the molecular formula C32H36N6O3 and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
PubChem CID1464083
Molecular FormulaC32H36N6O3
Molecular Weight552.68 g/mol
Exact Mass552.28
IUPAC Name3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(CCN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)Cc2nnnn2CCc2ccccc2)cc1OC
InChIInChI=1S/C32H36N6O3/c1-22-10-12-26-19-27(32(39)33-31(26)23(22)2)20-37(16-14-25-11-13-28(40-3)29(18-25)41-4)21-30-34-35-36-38(30)17-15-24-8-6-5-7-9-24/h5-13,18-19H,14-17,20-21H2,1-4H3,(H,33,39)
InChIKeyNPDXKUWJUGOWGO-UHFFFAOYSA-N
XLogP4.64
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464082
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200650
3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1463929
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-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1171024
ethyl 2-[5-[[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-phenylethyl)amino]methyl]tetrazol-1-yl]acetate
CID 1171065
3-[[benzyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1171040
3-[[(4-methoxyphenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464033
3-[[3-hydroxypropyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one
CID 23800698
3-[[2-hydroxyethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1464228
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1171238
6-ethoxy-3-[[2-phenylethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 3200642

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 1464083) is 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one is COc1ccc(CCN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)Cc2nnnn2CCc2ccccc2)cc1OC.
What is the InChIKey of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?
The InChIKey is NPDXKUWJUGOWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O3/c1-22-10-12-26-19-27(32(39)33-31(26)23(22)2)20-37(16-14-25-11-13-28(40-3)29(18-25)41-4)21-30-34-35-36-38(30)17-15-24-8-6-5-7-9-24/h5-13,18-19H,14-17,20-21H2,1-4H3,(H,33,39).
What are the key properties of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 552.68 g/mol, XLogP of 4.64, 12 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-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1464083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).