(1R,2R,4S)-2-[(1-methylpiperidin-4-yl)amino]-4-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexan-1-ol

C20H30N6O — CID 171159233

IUPAC(1R,2R,4S)-2-[(1-methylpiperidin-4-yl)amino]-4-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexan-1-ol
SMILESCc1nc([C@H]2CC[C@@H](O)[C@H](NC3CCN(C)CC3)C2)n(-c2cccnc2)n1
InChIInChI=1S/C20H30N6O/c1-14-22-20(26(24-14)17-4-3-9-21-13-17)15-5-6-19(27)18(12-15)23-16-7-10-25(2)11-8-16/h3-4,9,13,15-16,18-19,23,27H,5-8,10-12H2,1-2H3/t15-,18+,19+/m0/s1
InChIKeyXVMURKQMPUMQJX-KFKAGJAMSA-N
MW370.50 g/mol
LogP1.65
Rot. Bonds4

About (1R,2R,4S)-2-[(1-methylpiperidin-4-yl)amino]-4-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexan-1-ol

(1R,2R,4S)-2-[(1-methylpiperidin-4-yl)amino]-4-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexan-1-ol (PubChem CID 171159233) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is (1R,2R,4S)-2-[(1-methylpiperidin-4-yl)amino]-4-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,4S)-2-[(1-methylpiperidin-4-yl)amino]-4-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexan-1-ol
PubChem CID171159233
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name(1R,2R,4S)-2-[(1-methylpiperidin-4-yl)amino]-4-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexan-1-ol
SMILESCc1nc([C@H]2CC[C@@H](O)[C@H](NC3CCN(C)CC3)C2)n(-c2cccnc2)n1
InChIInChI=1S/C20H30N6O/c1-14-22-20(26(24-14)17-4-3-9-21-13-17)15-5-6-19(27)18(12-15)23-16-7-10-25(2)11-8-16/h3-4,9,13,15-16,18-19,23,27H,5-8,10-12H2,1-2H3/t15-,18+,19+/m0/s1
InChIKeyXVMURKQMPUMQJX-KFKAGJAMSA-N
XLogP1.65
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,2R,4S)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)-2-[(1-methylpiperidin-4-yl)amino]cyclohexan-1-ol
CID 171159218
N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]methanesulfonamide
CID 171159165
(1R,2R,4S)-2-(cyclobutylamino)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol
CID 171159220
1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propan-2-ylurea
CID 171159204
(1R,2R,4S)-2-(cyclobutylamino)-4-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol
CID 171159020
1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propylurea
CID 171159203
(1R,2R,4S)-2-[(4,4-difluorocyclohexyl)amino]-4-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexan-1-ol
CID 171159229
(1R,2R,4S)-2-amino-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol
CID 171159060
N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3-methylbutanamide
CID 171159064
N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]pyrazine-2-carboxamide
CID 171158986
N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 171158983
N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 171159073

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-[(1-methylpiperidin-4-yl)amino]-4-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexan-1-ol?
The IUPAC name of (1R,2R,4S)-2-[(1-methylpiperidin-4-yl)amino]-4-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexan-1-ol (CID 171159233) is (1R,2R,4S)-2-[(1-methylpiperidin-4-yl)amino]-4-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexan-1-ol.
What is the SMILES notation for (1R,2R,4S)-2-[(1-methylpiperidin-4-yl)amino]-4-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexan-1-ol?
The canonical SMILES for (1R,2R,4S)-2-[(1-methylpiperidin-4-yl)amino]-4-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexan-1-ol is Cc1nc([C@H]2CC[C@@H](O)[C@H](NC3CCN(C)CC3)C2)n(-c2cccnc2)n1.
What is the InChIKey of (1R,2R,4S)-2-[(1-methylpiperidin-4-yl)amino]-4-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexan-1-ol?
The InChIKey is XVMURKQMPUMQJX-KFKAGJAMSA-N. The full InChI is InChI=1S/C20H30N6O/c1-14-22-20(26(24-14)17-4-3-9-21-13-17)15-5-6-19(27)18(12-15)23-16-7-10-25(2)11-8-16/h3-4,9,13,15-16,18-19,23,27H,5-8,10-12H2,1-2H3/t15-,18+,19+/m0/s1.
What are the key properties of (1R,2R,4S)-2-[(1-methylpiperidin-4-yl)amino]-4-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexan-1-ol?
(1R,2R,4S)-2-[(1-methylpiperidin-4-yl)amino]-4-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexan-1-ol has a molecular weight of 370.50 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-[(1-methylpiperidin-4-yl)amino]-4-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexan-1-ol is sourced from PubChem (CID 171159233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).