(3R,6R)-N-cyclohexyl-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

C19H31N5O2 — CID 44716097

IUPAC(3R,6R)-N-cyclohexyl-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NC1CCCCC1)[C@H]1CN2CCC1C[C@@H]2Cn1cc(CCO)nn1
InChIInChI=1S/C19H31N5O2/c25-9-7-16-11-24(22-21-16)12-17-10-14-6-8-23(17)13-18(14)19(26)20-15-4-2-1-3-5-15/h11,14-15,17-18,25H,1-10,12-13H2,(H,20,26)/t14?,17-,18+/m1/s1
InChIKeyBRVWAFDZANYSSS-QIWLAUOQSA-N
MW361.49 g/mol
LogP0.97
Rot. Bonds6

About (3R,6R)-N-cyclohexyl-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,6R)-N-cyclohexyl-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 44716097) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (3R,6R)-N-cyclohexyl-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-N-cyclohexyl-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID44716097
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name(3R,6R)-N-cyclohexyl-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NC1CCCCC1)[C@H]1CN2CCC1C[C@@H]2Cn1cc(CCO)nn1
InChIInChI=1S/C19H31N5O2/c25-9-7-16-11-24(22-21-16)12-17-10-14-6-8-23(17)13-18(14)19(26)20-15-4-2-1-3-5-15/h11,14-15,17-18,25H,1-10,12-13H2,(H,20,26)/t14?,17-,18+/m1/s1
InChIKeyBRVWAFDZANYSSS-QIWLAUOQSA-N
XLogP0.97
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R,6R)-N-cyclohexyl-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942419
(3R,6R)-N-cyclohexyl-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716104
(3R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716050
(3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11941879
6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148476
(3R,6R)-N-cyclohexyl-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716108
(3R,4R,6R)-N-cyclohexyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942395
(3R,6R)-N-cyclohexyl-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716112
(3R,4R,6R)-N-cyclohexyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 40721952
(3R,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942459
(3S,4R,6R)-N-(2-acetamidoethyl)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162917404
(3R,4S,6R)-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-(1,3-thiazol-2-yl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942155

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-N-cyclohexyl-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,6R)-N-cyclohexyl-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 44716097) is (3R,6R)-N-cyclohexyl-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,6R)-N-cyclohexyl-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,6R)-N-cyclohexyl-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is O=C(NC1CCCCC1)[C@H]1CN2CCC1C[C@@H]2Cn1cc(CCO)nn1.
What is the InChIKey of (3R,6R)-N-cyclohexyl-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is BRVWAFDZANYSSS-QIWLAUOQSA-N. The full InChI is InChI=1S/C19H31N5O2/c25-9-7-16-11-24(22-21-16)12-17-10-14-6-8-23(17)13-18(14)19(26)20-15-4-2-1-3-5-15/h11,14-15,17-18,25H,1-10,12-13H2,(H,20,26)/t14?,17-,18+/m1/s1.
What are the key properties of (3R,6R)-N-cyclohexyl-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,6R)-N-cyclohexyl-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-N-cyclohexyl-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 44716097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).