3-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one

C24H32N6O — CID 1145243

IUPAC3-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCCCCC3)c(=O)[nH]c2c1C
InChIInChI=1S/C24H32N6O/c1-16-11-12-18-15-20(24(31)25-21(18)17(16)2)22(29-13-7-3-4-8-14-29)23-26-27-28-30(23)19-9-5-6-10-19/h11-12,15,19,22H,3-10,13-14H2,1-2H3,(H,25,31)/t22-/m0/s1
InChIKeyHYBSHZYOBLRUCW-QFIPXVFZSA-N
MW420.56 g/mol
LogP4.21
Rot. Bonds4

About 3-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 1145243) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is 3-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
PubChem CID1145243
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name3-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCCCCC3)c(=O)[nH]c2c1C
InChIInChI=1S/C24H32N6O/c1-16-11-12-18-15-20(24(31)25-21(18)17(16)2)22(29-13-7-3-4-8-14-29)23-26-27-28-30(23)19-9-5-6-10-19/h11-12,15,19,22H,3-10,13-14H2,1-2H3,(H,25,31)/t22-/m0/s1
InChIKeyHYBSHZYOBLRUCW-QFIPXVFZSA-N
XLogP4.21
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175270
3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145237
3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145245
3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3175368
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145284
3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1148810
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145252
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145293
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175294
3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148524
3-[(R)-(4-cyclohexylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1158355
3-[(R)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one
CID 6970526

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 1145243) is 3-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one is Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCCCCC3)c(=O)[nH]c2c1C.
What is the InChIKey of 3-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one?
The InChIKey is HYBSHZYOBLRUCW-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32N6O/c1-16-11-12-18-15-20(24(31)25-21(18)17(16)2)22(29-13-7-3-4-8-14-29)23-26-27-28-30(23)19-9-5-6-10-19/h11-12,15,19,22H,3-10,13-14H2,1-2H3,(H,25,31)/t22-/m0/s1.
What are the key properties of 3-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one?
3-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 420.56 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1145243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).