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

C19H32N6O — CID 11942419

IUPAC(3R,4R,6R)-N-cyclohexyl-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCNCc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)NC2CCCCC2)nn1
InChIInChI=1S/C19H32N6O/c1-20-10-16-11-25(23-22-16)12-17-9-14-7-8-24(17)13-18(14)19(26)21-15-5-3-2-4-6-15/h11,14-15,17-18,20H,2-10,12-13H2,1H3,(H,21,26)/t14-,17-,18+/m1/s1
InChIKeyRUKMVQNATOOHLD-OLMNPRSZSA-N
MW360.51 g/mol
LogP1.16
Rot. Bonds6

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

(3R,4R,6R)-N-cyclohexyl-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942419) has the molecular formula C19H32N6O and a molecular weight of 360.51 g/mol. Its IUPAC name is (3R,4R,6R)-N-cyclohexyl-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4R,6R)-N-cyclohexyl-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942419
Molecular FormulaC19H32N6O
Molecular Weight360.51 g/mol
Exact Mass360.26
IUPAC Name(3R,4R,6R)-N-cyclohexyl-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCNCc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)NC2CCCCC2)nn1
InChIInChI=1S/C19H32N6O/c1-20-10-16-11-25(23-22-16)12-17-9-14-7-8-24(17)13-18(14)19(26)21-15-5-3-2-4-6-15/h11,14-15,17-18,20H,2-10,12-13H2,1H3,(H,21,26)/t14-,17-,18+/m1/s1
InChIKeyRUKMVQNATOOHLD-OLMNPRSZSA-N
XLogP1.16
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,6R)-N-cyclohexyl-6-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716104
(3R,6R)-N-cyclohexyl-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716097
(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)-6-[(4-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716050
(3R,6R)-N-cyclohexyl-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716112
(3R,4S,6R)-N-(furan-2-ylmethyl)-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11941771
(3R,4R,6R)-N-cyclohexyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 40721952
(3R,4R,6R)-N-cyclopropyl-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942932
N-cyclopropyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148858
6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148476
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-N-cyclohexyl-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4R,6R)-N-cyclohexyl-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942419) is (3R,4R,6R)-N-cyclohexyl-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4R,6R)-N-cyclohexyl-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4R,6R)-N-cyclohexyl-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is CNCc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)NC2CCCCC2)nn1.
What is the InChIKey of (3R,4R,6R)-N-cyclohexyl-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is RUKMVQNATOOHLD-OLMNPRSZSA-N. The full InChI is InChI=1S/C19H32N6O/c1-20-10-16-11-25(23-22-16)12-17-9-14-7-8-24(17)13-18(14)19(26)21-15-5-3-2-4-6-15/h11,14-15,17-18,20H,2-10,12-13H2,1H3,(H,21,26)/t14-,17-,18+/m1/s1.
What are the key properties of (3R,4R,6R)-N-cyclohexyl-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4R,6R)-N-cyclohexyl-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 360.51 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R)-N-cyclohexyl-6-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).