3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one

C29H31N7O — CID 1438177

IUPAC3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1
InChIInChI=1S/C29H31N7O/c1-20(2)27(28-32-33-34-36(28)18-22-8-5-4-6-9-22)35(17-23-10-7-13-30-16-23)19-25-15-24-14-21(3)11-12-26(24)31-29(25)37/h4-16,20,27H,17-19H2,1-3H3,(H,31,37)/t27-/m0/s1
InChIKeyKYGOAABEWMLQFR-MHZLTWQESA-N
MW493.62 g/mol
LogP4.67
Rot. Bonds9

About 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one

3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 1438177) has the molecular formula C29H31N7O and a molecular weight of 493.62 g/mol. Its IUPAC name is 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID1438177
Molecular FormulaC29H31N7O
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC Name3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1
InChIInChI=1S/C29H31N7O/c1-20(2)27(28-32-33-34-36(28)18-22-8-5-4-6-9-22)35(17-23-10-7-13-30-16-23)19-25-15-24-14-21(3)11-12-26(24)31-29(25)37/h4-16,20,27H,17-19H2,1-3H3,(H,31,37)/t27-/m0/s1
InChIKeyKYGOAABEWMLQFR-MHZLTWQESA-N
XLogP4.67
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1438217
3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1436525
6-methoxy-3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3199419
3-[[[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1436848
3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170649
3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3203284
3-[[benzyl-[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1436107
3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1436775
3-[[benzyl-[1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199192
3-[[[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1465460
ethyl 2-[5-[(1R)-2-methyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)amino]propyl]tetrazol-1-yl]acetate
CID 1438145
8-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-2-methylpropyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1436431

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one (CID 1438177) is 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1.
What is the InChIKey of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is KYGOAABEWMLQFR-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31N7O/c1-20(2)27(28-32-33-34-36(28)18-22-8-5-4-6-9-22)35(17-23-10-7-13-30-16-23)19-25-15-24-14-21(3)11-12-26(24)31-29(25)37/h4-16,20,27H,17-19H2,1-3H3,(H,31,37)/t27-/m0/s1.
What are the key properties of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 493.62 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1438177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).