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

C27H27N7O3 — CID 1171654

IUPAC6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one
SMILESCOc1ccc(Cn2nnnc2CN(Cc2cccnc2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1
InChIInChI=1S/C27H27N7O3/c1-36-23-7-5-19(6-8-23)16-34-26(30-31-32-34)18-33(15-20-4-3-11-28-14-20)17-22-12-21-13-24(37-2)9-10-25(21)29-27(22)35/h3-14H,15-18H2,1-2H3,(H,29,35)
InChIKeyAFWLRAOZLHILCZ-UHFFFAOYSA-N
MW497.56 g/mol
LogP3.18
Rot. Bonds10

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

6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one (PubChem CID 1171654) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is 6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one
PubChem CID1171654
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Name6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one
SMILESCOc1ccc(Cn2nnnc2CN(Cc2cccnc2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1
InChIInChI=1S/C27H27N7O3/c1-36-23-7-5-19(6-8-23)16-34-26(30-31-32-34)18-33(15-20-4-3-11-28-14-20)17-22-12-21-13-24(37-2)9-10-25(21)29-27(22)35/h3-14H,15-18H2,1-2H3,(H,29,35)
InChIKeyAFWLRAOZLHILCZ-UHFFFAOYSA-N
XLogP3.18
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[(1-benzyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1171642
3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170649
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
6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1171660
6-methoxy-3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3199419
6,7-dimethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one
CID 1464290
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-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170636
3-[[(1-benzyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1464269
8-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 3199151

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one?
The IUPAC name of 6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one (CID 1171654) is 6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one is COc1ccc(Cn2nnnc2CN(Cc2cccnc2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1.
What is the InChIKey of 6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one?
The InChIKey is AFWLRAOZLHILCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3/c1-36-23-7-5-19(6-8-23)16-34-26(30-31-32-34)18-33(15-20-4-3-11-28-14-20)17-22-12-21-13-24(37-2)9-10-25(21)29-27(22)35/h3-14H,15-18H2,1-2H3,(H,29,35).
What are the key properties of 6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one?
6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one has a molecular weight of 497.56 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 1171654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).