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

C21H26N6O — CID 1144770

IUPAC3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCCC3)cc2c1
InChIInChI=1S/C21H26N6O/c1-14-8-9-18-15(12-14)13-17(21(28)22-18)19(26-10-4-5-11-26)20-23-24-25-27(20)16-6-2-3-7-16/h8-9,12-13,16,19H,2-7,10-11H2,1H3,(H,22,28)/t19-/m0/s1
InChIKeyJTOACZYUGJPSLZ-IBGZPJMESA-N
MW378.48 g/mol
LogP3.12
Rot. Bonds4

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

3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one (PubChem CID 1144770) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one
PubChem CID1144770
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCCC3)cc2c1
InChIInChI=1S/C21H26N6O/c1-14-8-9-18-15(12-14)13-17(21(28)22-18)19(26-10-4-5-11-26)20-23-24-25-27(20)16-6-2-3-7-16/h8-9,12-13,16,19H,2-7,10-11H2,1H3,(H,22,28)/t19-/m0/s1
InChIKeyJTOACZYUGJPSLZ-IBGZPJMESA-N
XLogP3.12
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144792
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-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144785
3-[(1-cyclohexyltetrazol-5-yl)-(3-methylpiperidin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3175141
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[(3R)-3-methylpiperidin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 6550895
3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144795
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 1156955

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one (CID 1144770) is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCCC3)cc2c1.
What is the InChIKey of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is JTOACZYUGJPSLZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N6O/c1-14-8-9-18-15(12-14)13-17(21(28)22-18)19(26-10-4-5-11-26)20-23-24-25-27(20)16-6-2-3-7-16/h8-9,12-13,16,19H,2-7,10-11H2,1H3,(H,22,28)/t19-/m0/s1.
What are the key properties of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one?
3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 378.48 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1144770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).