3-[(1-benzyltetrazol-5-yl)-hydroxymethyl]-5,7-dimethyl-1H-quinolin-2-one

C20H19N5O2 — CID 646181

IUPAC3-[(1-benzyltetrazol-5-yl)-hydroxymethyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc(C(O)c3nnnn3Cc3ccccc3)c(=O)[nH]c2c1
InChIInChI=1S/C20H19N5O2/c1-12-8-13(2)15-10-16(20(27)21-17(15)9-12)18(26)19-22-23-24-25(19)11-14-6-4-3-5-7-14/h3-10,18,26H,11H2,1-2H3,(H,21,27)
InChIKeyRQJINZLIXCPQAE-UHFFFAOYSA-N
MW361.41 g/mol
LogP2.26
Rot. Bonds4

About 3-[(1-benzyltetrazol-5-yl)-hydroxymethyl]-5,7-dimethyl-1H-quinolin-2-one

3-[(1-benzyltetrazol-5-yl)-hydroxymethyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 646181) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 3-[(1-benzyltetrazol-5-yl)-hydroxymethyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-benzyltetrazol-5-yl)-hydroxymethyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID646181
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name3-[(1-benzyltetrazol-5-yl)-hydroxymethyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc(C(O)c3nnnn3Cc3ccccc3)c(=O)[nH]c2c1
InChIInChI=1S/C20H19N5O2/c1-12-8-13(2)15-10-16(20(27)21-17(15)9-12)18(26)19-22-23-24-25(19)11-14-6-4-3-5-7-14/h3-10,18,26H,11H2,1-2H3,(H,21,27)
InChIKeyRQJINZLIXCPQAE-UHFFFAOYSA-N
XLogP2.26
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(R)-(1-benzyltetrazol-5-yl)-morpholin-4-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1149270
3-[(S)-(1-benzyltetrazol-5-yl)-[(3S)-3-methylpiperidin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 40603598
3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1436775
5,7-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1471211
3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1159182
3-[[1-(1-benzyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3199887
3-[(S)-(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1159197
3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1465111
3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3767556
3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3195842
3-[(S)-(1-benzyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one
CID 6970889
3-[[benzyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1463855

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyltetrazol-5-yl)-hydroxymethyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1-benzyltetrazol-5-yl)-hydroxymethyl]-5,7-dimethyl-1H-quinolin-2-one (CID 646181) is 3-[(1-benzyltetrazol-5-yl)-hydroxymethyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-benzyltetrazol-5-yl)-hydroxymethyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-benzyltetrazol-5-yl)-hydroxymethyl]-5,7-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2cc(C(O)c3nnnn3Cc3ccccc3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(1-benzyltetrazol-5-yl)-hydroxymethyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is RQJINZLIXCPQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-12-8-13(2)15-10-16(20(27)21-17(15)9-12)18(26)19-22-23-24-25(19)11-14-6-4-3-5-7-14/h3-10,18,26H,11H2,1-2H3,(H,21,27).
What are the key properties of 3-[(1-benzyltetrazol-5-yl)-hydroxymethyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[(1-benzyltetrazol-5-yl)-hydroxymethyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 361.41 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyltetrazol-5-yl)-hydroxymethyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 646181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).