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

C26H26N6O3S — CID 1171660

IUPAC6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
SMILESCOc1ccc(Cn2nnnc2CN(Cc2cccs2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1
InChIInChI=1S/C26H26N6O3S/c1-34-21-7-5-18(6-8-21)14-32-25(28-29-30-32)17-31(16-23-4-3-11-36-23)15-20-12-19-13-22(35-2)9-10-24(19)27-26(20)33/h3-13H,14-17H2,1-2H3,(H,27,33)
InChIKeyPIGSVABXJBKWLH-UHFFFAOYSA-N
MW502.60 g/mol
LogP3.84
Rot. Bonds10

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

6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one (PubChem CID 1171660) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is 6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
PubChem CID1171660
Molecular FormulaC26H26N6O3S
Molecular Weight502.60 g/mol
Exact Mass502.18
IUPAC Name6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
SMILESCOc1ccc(Cn2nnnc2CN(Cc2cccs2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1
InChIInChI=1S/C26H26N6O3S/c1-34-21-7-5-18(6-8-21)14-32-25(28-29-30-32)17-31(16-23-4-3-11-36-23)15-20-12-19-13-22(35-2)9-10-24(19)27-26(20)33/h3-13H,14-17H2,1-2H3,(H,27,33)
InChIKeyPIGSVABXJBKWLH-UHFFFAOYSA-N
XLogP3.84
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-methoxy-3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3199032
6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1171654
6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 1171664
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-ethyl-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 1170760
6,7-dimethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one
CID 1464290
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-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1171762
6-ethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 1073177
6-methoxy-3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 3199035
3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170636

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?
The IUPAC name of 6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one (CID 1171660) is 6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one is COc1ccc(Cn2nnnc2CN(Cc2cccs2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1.
What is the InChIKey of 6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?
The InChIKey is PIGSVABXJBKWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S/c1-34-21-7-5-18(6-8-21)14-32-25(28-29-30-32)17-31(16-23-4-3-11-36-23)15-20-12-19-13-22(35-2)9-10-24(19)27-26(20)33/h3-13H,14-17H2,1-2H3,(H,27,33).
What are the key properties of 6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?
6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one has a molecular weight of 502.60 g/mol, XLogP of 3.84, 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-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 1171660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).