3-[[1-(1-benzyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one

C31H34N6O — CID 3199992

IUPAC3-[[1-(1-benzyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1Cc1ccccc1)N(CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O
InChIInChI=1S/C31H34N6O/c1-4-28(30-33-34-35-37(30)20-25-13-9-6-10-14-25)36(18-17-24-11-7-5-8-12-24)21-27-19-26-16-15-22(2)23(3)29(26)32-31(27)38/h5-16,19,28H,4,17-18,20-21H2,1-3H3,(H,32,38)
InChIKeyXLTZXWJLNBJRQG-UHFFFAOYSA-N
MW506.65 g/mol
LogP5.38
Rot. Bonds10

About 3-[[1-(1-benzyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[[1-(1-benzyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 3199992) has the molecular formula C31H34N6O and a molecular weight of 506.65 g/mol. Its IUPAC name is 3-[[1-(1-benzyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-(1-benzyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
PubChem CID3199992
Molecular FormulaC31H34N6O
Molecular Weight506.65 g/mol
Exact Mass506.28
IUPAC Name3-[[1-(1-benzyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1Cc1ccccc1)N(CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O
InChIInChI=1S/C31H34N6O/c1-4-28(30-33-34-35-37(30)20-25-13-9-6-10-14-25)36(18-17-24-11-7-5-8-12-24)21-27-19-26-16-15-22(2)23(3)29(26)32-31(27)38/h5-16,19,28H,4,17-18,20-21H2,1-3H3,(H,32,38)
InChIKeyXLTZXWJLNBJRQG-UHFFFAOYSA-N
XLogP5.38
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[1-(1-benzyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1465196
3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1465195
5,8-dimethyl-3-[[2-phenylethyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one
CID 3200116
3-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1465204
3-[[[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1465460
3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1463929
3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[2-(3-methylphenyl)ethyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 98104165
3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1465283
3-[[cyclopentyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3200016
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 3201154
5,8-dimethyl-3-[[[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 51667789
3-[[benzyl-[1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199192

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-benzyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1-(1-benzyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 3199992) is 3-[[1-(1-benzyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-(1-benzyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-(1-benzyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one is CCC(c1nnnn1Cc1ccccc1)N(CCc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O.
What is the InChIKey of 3-[[1-(1-benzyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?
The InChIKey is XLTZXWJLNBJRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O/c1-4-28(30-33-34-35-37(30)20-25-13-9-6-10-14-25)36(18-17-24-11-7-5-8-12-24)21-27-19-26-16-15-22(2)23(3)29(26)32-31(27)38/h5-16,19,28H,4,17-18,20-21H2,1-3H3,(H,32,38).
What are the key properties of 3-[[1-(1-benzyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one?
3-[[1-(1-benzyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 506.65 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-benzyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3199992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).