3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

C36H36N6O2 — CID 3195842

IUPAC3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(CN(Cc2ccccc2)C(c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2CCc2ccccc2)cc1
InChIInChI=1S/C36H36N6O2/c1-25-20-26(2)31-22-32(36(43)37-33(31)21-25)34(35-38-39-40-42(35)19-18-27-10-6-4-7-11-27)41(23-28-12-8-5-9-13-28)24-29-14-16-30(44-3)17-15-29/h4-17,20-22,34H,18-19,23-24H2,1-3H3,(H,37,43)
InChIKeyXWCULRJYPWECEX-UHFFFAOYSA-N
MW584.72 g/mol
LogP6.17
Rot. Bonds11

About 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 3195842) has the molecular formula C36H36N6O2 and a molecular weight of 584.72 g/mol. Its IUPAC name is 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID3195842
Molecular FormulaC36H36N6O2
Molecular Weight584.72 g/mol
Exact Mass584.29
IUPAC Name3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(CN(Cc2ccccc2)C(c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2CCc2ccccc2)cc1
InChIInChI=1S/C36H36N6O2/c1-25-20-26(2)31-22-32(36(43)37-33(31)21-25)34(35-38-39-40-42(35)19-18-27-10-6-4-7-11-27)41(23-28-12-8-5-9-13-28)24-29-14-16-30(44-3)17-15-29/h4-17,20-22,34H,18-19,23-24H2,1-3H3,(H,37,43)
InChIKeyXWCULRJYPWECEX-UHFFFAOYSA-N
XLogP6.17
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3195843
3-[(S)-[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1470742
3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 3195800
3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3187581
3-[(R)-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1471409
3-[(S)-[benzyl(ethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 1157929
3-[(R)-[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 98100838
3-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 98103982
3-[(R)-[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 28606867
5,7-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1471211
3-[(R)-[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 98100871
3-[(R)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 28607420

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 3195842) is 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is COc1ccc(CN(Cc2ccccc2)C(c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2CCc2ccccc2)cc1.
What is the InChIKey of 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is XWCULRJYPWECEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O2/c1-25-20-26(2)31-22-32(36(43)37-33(31)21-25)34(35-38-39-40-42(35)19-18-27-10-6-4-7-11-27)41(23-28-12-8-5-9-13-28)24-29-14-16-30(44-3)17-15-29/h4-17,20-22,34H,18-19,23-24H2,1-3H3,(H,37,43).
What are the key properties of 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 584.72 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3195842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).