3-[(S)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one

C24H33N6O+ — CID 6970918

IUPAC3-[(S)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)[NH+]3CCCCC3)cc12
InChIInChI=1S/C24H32N6O/c1-16-11-12-17(2)21-19(16)15-20(24(31)25-21)22(29-13-7-4-8-14-29)23-26-27-28-30(23)18-9-5-3-6-10-18/h11-12,15,18,22H,3-10,13-14H2,1-2H3,(H,25,31)/p+1
InChIKeyJKPKNZVRDWXCEQ-UHFFFAOYSA-O
MW421.57 g/mol
LogP2.79
Rot. Bonds4

About 3-[(S)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one

3-[(S)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 6970918) has the molecular formula C24H33N6O+ and a molecular weight of 421.57 g/mol. Its IUPAC name is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one
PubChem CID6970918
Molecular FormulaC24H33N6O+
Molecular Weight421.57 g/mol
Exact Mass421.27
IUPAC Name3-[(S)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)[NH+]3CCCCC3)cc12
InChIInChI=1S/C24H32N6O/c1-16-11-12-17(2)21-19(16)15-20(24(31)25-21)22(29-13-7-4-8-14-29)23-26-27-28-30(23)18-9-5-3-6-10-18/h11-12,15,18,22H,3-10,13-14H2,1-2H3,(H,25,31)/p+1
InChIKeyJKPKNZVRDWXCEQ-UHFFFAOYSA-O
XLogP2.79
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

3-[(S)-(1-cyclohexyltetrazol-5-yl)-morpholin-4-ium-4-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one
CID 6970920
3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 6970469
3-[(R)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one
CID 6970526
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)-(1-cyclopentyltetrazol-5-yl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 6971671
3-[[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3176816
3-[(S)-azepan-1-ium-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 7130056
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-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 6970681
3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-6-methoxy-1H-quinolin-2-one
CID 6970769

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one (CID 6970918) is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one is Cc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)[NH+]3CCCCC3)cc12.
What is the InChIKey of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one?
The InChIKey is JKPKNZVRDWXCEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H32N6O/c1-16-11-12-17(2)21-19(16)15-20(24(31)25-21)22(29-13-7-4-8-14-29)23-26-27-28-30(23)18-9-5-3-6-10-18/h11-12,15,18,22H,3-10,13-14H2,1-2H3,(H,25,31)/p+1.
What are the key properties of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one?
3-[(S)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ium-1-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 421.57 g/mol, XLogP of 2.79, 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)-piperidin-1-ium-1-ylmethyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 6970918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).