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

C29H30N6O2 — CID 1171252

IUPAC3-[[(1-benzyltetrazol-5-yl)methyl-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCOc1ccccc1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)Cc1nnnn1Cc1ccccc1
InChIInChI=1S/C29H30N6O2/c1-20-13-14-21(2)28-25(20)15-24(29(36)30-28)18-34(17-23-11-7-8-12-26(23)37-3)19-27-31-32-33-35(27)16-22-9-5-4-6-10-22/h4-15H,16-19H2,1-3H3,(H,30,36)
InChIKeyATOOVPHIRJOBPW-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.39
Rot. Bonds9

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

3-[[(1-benzyltetrazol-5-yl)methyl-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 1171252) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 3-[[(1-benzyltetrazol-5-yl)methyl-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1-benzyltetrazol-5-yl)methyl-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
PubChem CID1171252
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC Name3-[[(1-benzyltetrazol-5-yl)methyl-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCOc1ccccc1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)Cc1nnnn1Cc1ccccc1
InChIInChI=1S/C29H30N6O2/c1-20-13-14-21(2)28-25(20)15-24(29(36)30-28)18-34(17-23-11-7-8-12-26(23)37-3)19-27-31-32-33-35(27)16-22-9-5-4-6-10-22/h4-15H,16-19H2,1-3H3,(H,30,36)
InChIKeyATOOVPHIRJOBPW-UHFFFAOYSA-N
XLogP4.39
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[[benzyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1463857
3-[[(1-benzyltetrazol-5-yl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1171251
3-[[(1-benzyltetrazol-5-yl)methyl-(2-hydroxyethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1464227
3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1465283
3-[[benzyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1171040
3-[[(1-benzyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1464269
3-[[2-hydroxyethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1464228
3-[[benzyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1463855
3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1463929
3-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1171148
3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1170825
3-[[1,3-benzodioxol-5-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 646473

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-benzyltetrazol-5-yl)methyl-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(1-benzyltetrazol-5-yl)methyl-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 1171252) is 3-[[(1-benzyltetrazol-5-yl)methyl-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1-benzyltetrazol-5-yl)methyl-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1-benzyltetrazol-5-yl)methyl-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is COc1ccccc1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)Cc1nnnn1Cc1ccccc1.
What is the InChIKey of 3-[[(1-benzyltetrazol-5-yl)methyl-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The InChIKey is ATOOVPHIRJOBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-20-13-14-21(2)28-25(20)15-24(29(36)30-28)18-34(17-23-11-7-8-12-26(23)37-3)19-27-31-32-33-35(27)16-22-9-5-4-6-10-22/h4-15H,16-19H2,1-3H3,(H,30,36).
What are the key properties of 3-[[(1-benzyltetrazol-5-yl)methyl-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
3-[[(1-benzyltetrazol-5-yl)methyl-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 494.60 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-benzyltetrazol-5-yl)methyl-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1171252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).