3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one

C27H27N7O2 — CID 1170649

IUPAC3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCOc1ccc(Cn2nnnc2CN(Cc2cccnc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1
InChIInChI=1S/C27H27N7O2/c1-19-5-10-25-22(12-19)13-23(27(35)29-25)17-33(15-21-4-3-11-28-14-21)18-26-30-31-32-34(26)16-20-6-8-24(36-2)9-7-20/h3-14H,15-18H2,1-2H3,(H,29,35)
InChIKeyLJBONXGNXKFDIB-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.48
Rot. Bonds9

About 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one

3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 1170649) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID1170649
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCOc1ccc(Cn2nnnc2CN(Cc2cccnc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1
InChIInChI=1S/C27H27N7O2/c1-19-5-10-25-22(12-19)13-23(27(35)29-25)17-33(15-21-4-3-11-28-14-21)18-26-30-31-32-34(26)16-20-6-8-24(36-2)9-7-20/h3-14H,15-18H2,1-2H3,(H,29,35)
InChIKeyLJBONXGNXKFDIB-UHFFFAOYSA-N
XLogP3.48
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1171654
3-[[(1-benzyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1171642
3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170636
6,7-dimethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one
CID 1464290
6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 1171664
3-[[(1-cyclopentyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 4688485
3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1170825
6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1171660
6-ethyl-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 1170760
7-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1430217
3-[[(4-methoxyphenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464033
6-methoxy-3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3199419

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one (CID 1170649) is 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one is COc1ccc(Cn2nnnc2CN(Cc2cccnc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1.
What is the InChIKey of 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is LJBONXGNXKFDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-19-5-10-25-22(12-19)13-23(27(35)29-25)17-33(15-21-4-3-11-28-14-21)18-26-30-31-32-34(26)16-20-6-8-24(36-2)9-7-20/h3-14H,15-18H2,1-2H3,(H,29,35).
What are the key properties of 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 481.56 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1170649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).