3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one

C23H31N7O — CID 1144785

IUPAC3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
SMILESCCN1CCN([C@@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C2CCCC2)CC1
InChIInChI=1S/C23H31N7O/c1-3-28-10-12-29(13-11-28)21(22-25-26-27-30(22)18-6-4-5-7-18)19-15-17-14-16(2)8-9-20(17)24-23(19)31/h8-9,14-15,18,21H,3-7,10-13H2,1-2H3,(H,24,31)/t21-/m0/s1
InChIKeyUWVHRMUCWCGYDP-NRFANRHFSA-N
MW421.55 g/mol
LogP2.67
Rot. Bonds5

About 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one

3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 1144785) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
PubChem CID1144785
Molecular FormulaC23H31N7O
Molecular Weight421.55 g/mol
Exact Mass421.26
IUPAC Name3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
SMILESCCN1CCN([C@@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C2CCCC2)CC1
InChIInChI=1S/C23H31N7O/c1-3-28-10-12-29(13-11-28)21(22-25-26-27-30(22)18-6-4-5-7-18)19-15-17-14-16(2)8-9-20(17)24-23(19)31/h8-9,14-15,18,21H,3-7,10-13H2,1-2H3,(H,24,31)/t21-/m0/s1
InChIKeyUWVHRMUCWCGYDP-NRFANRHFSA-N
XLogP2.67
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 1144770
3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144792
3-[(R)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 1144838
3-[(R)-azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144858
3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144849
3-[(R)-(1-cyclopentyltetrazol-5-yl)-morpholin-4-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 1144781
3-[(R)-(1-cyclohexyltetrazol-5-yl)-morpholin-4-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 1144847
3-[(1-cyclohexyltetrazol-5-yl)-morpholin-4-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 3175142
3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144795
3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3175366
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 1156955
8-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161399

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one (CID 1144785) is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one is CCN1CCN([C@@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C2CCCC2)CC1.
What is the InChIKey of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is UWVHRMUCWCGYDP-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31N7O/c1-3-28-10-12-29(13-11-28)21(22-25-26-27-30(22)18-6-4-5-7-18)19-15-17-14-16(2)8-9-20(17)24-23(19)31/h8-9,14-15,18,21H,3-7,10-13H2,1-2H3,(H,24,31)/t21-/m0/s1.
What are the key properties of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 421.55 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1144785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).