3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one

C22H29N6O+ — CID 6970469

IUPAC3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(C(c3nnnn3C3CCCCC3)[NH+]3CCCC3)c(=O)[nH]c12
InChIInChI=1S/C22H28N6O/c1-15-8-7-9-16-14-18(22(29)23-19(15)16)20(27-12-5-6-13-27)21-24-25-26-28(21)17-10-3-2-4-11-17/h7-9,14,17,20H,2-6,10-13H2,1H3,(H,23,29)/p+1
InChIKeyQQTCQHZPVPLCIN-UHFFFAOYSA-O
MW393.52 g/mol
LogP2.10
Rot. Bonds4

About 3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one

3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one (PubChem CID 6970469) has the molecular formula C22H29N6O+ and a molecular weight of 393.52 g/mol. Its IUPAC name is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one
PubChem CID6970469
Molecular FormulaC22H29N6O+
Molecular Weight393.52 g/mol
Exact Mass393.24
IUPAC Name3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(C(c3nnnn3C3CCCCC3)[NH+]3CCCC3)c(=O)[nH]c12
InChIInChI=1S/C22H28N6O/c1-15-8-7-9-16-14-18(22(29)23-19(15)16)20(27-12-5-6-13-27)21-24-25-26-28(21)17-10-3-2-4-11-17/h7-9,14,17,20H,2-6,10-13H2,1H3,(H,23,29)/p+1
InChIKeyQQTCQHZPVPLCIN-UHFFFAOYSA-O
XLogP2.10
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(R)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one
CID 6970526
3-[(S)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one
CID 6970918
3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 6971671
3-[(S)-(1-cyclohexyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one
CID 6970920
3-[(R)-(4-cyclohexylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1158355
8-methyl-3-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
CID 6970492
3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 6970411
3-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 6970412
3-[(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 3175198
3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 6970681
3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1158320
3-[(1-cyclopentyltetrazol-5-yl)-morpholin-4-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 653718

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one (CID 6970469) is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc(C(c3nnnn3C3CCCCC3)[NH+]3CCCC3)c(=O)[nH]c12.
What is the InChIKey of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is QQTCQHZPVPLCIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N6O/c1-15-8-7-9-16-14-18(22(29)23-19(15)16)20(27-12-5-6-13-27)21-24-25-26-28(21)17-10-3-2-4-11-17/h7-9,14,17,20H,2-6,10-13H2,1H3,(H,23,29)/p+1.
What are the key properties of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one?
3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 393.52 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 6970469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).