3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

C28H34N8O — CID 28607740

IUPAC3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4cccnc4)CC3)cc12
InChIInChI=1S/C28H34N8O/c1-19-9-10-20(2)25-23(19)16-24(28(37)30-25)26(27-31-32-33-36(27)22-7-3-4-8-22)35-14-12-34(13-15-35)18-21-6-5-11-29-17-21/h5-6,9-11,16-17,22,26H,3-4,7-8,12-15,18H2,1-2H3,(H,30,37)/t26-/m0/s1
InChIKeyLJNLTYRPXJFJRZ-SANMLTNESA-N
MW498.64 g/mol
LogP3.55
Rot. Bonds6

About 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 28607740) has the molecular formula C28H34N8O and a molecular weight of 498.64 g/mol. Its IUPAC name is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
PubChem CID28607740
Molecular FormulaC28H34N8O
Molecular Weight498.64 g/mol
Exact Mass498.29
IUPAC Name3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4cccnc4)CC3)cc12
InChIInChI=1S/C28H34N8O/c1-19-9-10-20(2)25-23(19)16-24(28(37)30-25)26(27-31-32-33-36(27)22-7-3-4-8-22)35-14-12-34(13-15-35)18-21-6-5-11-29-17-21/h5-6,9-11,16-17,22,26H,3-4,7-8,12-15,18H2,1-2H3,(H,30,37)/t26-/m0/s1
InChIKeyLJNLTYRPXJFJRZ-SANMLTNESA-N
XLogP3.55
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 28607736
3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1148810
3-[(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3176800
3-[(S)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1145126
1-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
CID 1443464
3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148619
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1145128
3-[(S)-(4-benzylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1149079
3-[(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 3175198
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)-(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 6550912

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 28607740) is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4cccnc4)CC3)cc12.
What is the InChIKey of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The InChIKey is LJNLTYRPXJFJRZ-SANMLTNESA-N. The full InChI is InChI=1S/C28H34N8O/c1-19-9-10-20(2)25-23(19)16-24(28(37)30-25)26(27-31-32-33-36(27)22-7-3-4-8-22)35-14-12-34(13-15-35)18-21-6-5-11-29-17-21/h5-6,9-11,16-17,22,26H,3-4,7-8,12-15,18H2,1-2H3,(H,30,37)/t26-/m0/s1.
What are the key properties of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 498.64 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 28607740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).