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

C31H34N6O3 — CID 1171251

IUPAC3-[[(1-benzyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(CCN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)Cc2nnnn2Cc2ccccc2)cc1OC
InChIInChI=1S/C31H34N6O3/c1-21-10-11-22(2)30-26(21)17-25(31(38)32-30)19-36(15-14-23-12-13-27(39-3)28(16-23)40-4)20-29-33-34-35-37(29)18-24-8-6-5-7-9-24/h5-13,16-17H,14-15,18-20H2,1-4H3,(H,32,38)
InChIKeyZFFRBIFTJHVZFV-UHFFFAOYSA-N
MW538.65 g/mol
LogP4.44
Rot. Bonds11

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

3-[[(1-benzyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 1171251) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 3-[[(1-benzyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1-benzyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
PubChem CID1171251
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC Name3-[[(1-benzyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(CCN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)Cc2nnnn2Cc2ccccc2)cc1OC
InChIInChI=1S/C31H34N6O3/c1-21-10-11-22(2)30-26(21)17-25(31(38)32-30)19-36(15-14-23-12-13-27(39-3)28(16-23)40-4)20-29-33-34-35-37(29)18-24-8-6-5-7-9-24/h5-13,16-17H,14-15,18-20H2,1-4H3,(H,32,38)
InChIKeyZFFRBIFTJHVZFV-UHFFFAOYSA-N
XLogP4.44
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[(1-benzyltetrazol-5-yl)methyl-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1171252
3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1464227
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
3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1464083
3-[[benzyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1463857
3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171457
3-[[2-hydroxyethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1464228
3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1463929
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-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 1463938
6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 1171664

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-benzyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(1-benzyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 1171251) is 3-[[(1-benzyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1-benzyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1-benzyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is COc1ccc(CCN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)Cc2nnnn2Cc2ccccc2)cc1OC.
What is the InChIKey of 3-[[(1-benzyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The InChIKey is ZFFRBIFTJHVZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-21-10-11-22(2)30-26(21)17-25(31(38)32-30)19-36(15-14-23-12-13-27(39-3)28(16-23)40-4)20-29-33-34-35-37(29)18-24-8-6-5-7-9-24/h5-13,16-17H,14-15,18-20H2,1-4H3,(H,32,38).
What are the key properties of 3-[[(1-benzyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
3-[[(1-benzyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 538.65 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-benzyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1171251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).