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

C20H31N5O2 — CID 11942932

IUPAC(3R,4R,6R)-N-cyclopropyl-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NC1CC1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(C2(O)CCCCC2)nn1
InChIInChI=1S/C20H31N5O2/c26-19(21-15-4-5-15)17-12-24-9-6-14(17)10-16(24)11-25-13-18(22-23-25)20(27)7-2-1-3-8-20/h13-17,27H,1-12H2,(H,21,26)/t14-,16-,17+/m1/s1
InChIKeyMZSZWOLHHUITHN-OIISXLGYSA-N
MW373.50 g/mol
LogP1.42
Rot. Bonds5

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

(3R,4R,6R)-N-cyclopropyl-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942932) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is (3R,4R,6R)-N-cyclopropyl-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4R,6R)-N-cyclopropyl-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942932
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name(3R,4R,6R)-N-cyclopropyl-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NC1CC1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(C2(O)CCCCC2)nn1
InChIInChI=1S/C20H31N5O2/c26-19(21-15-4-5-15)17-12-24-9-6-14(17)10-16(24)11-25-13-18(22-23-25)20(27)7-2-1-3-8-20/h13-17,27H,1-12H2,(H,21,26)/t14-,16-,17+/m1/s1
InChIKeyMZSZWOLHHUITHN-OIISXLGYSA-N
XLogP1.42
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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-benzyl-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942868
(3R,4R,6R)-N-(furan-2-ylmethyl)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942886
[(3R,4R,6R)-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone
CID 11941971
6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 74714238
(3R,6R)-N-cyclohexyl-6-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716097
6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 74736184
(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
(3S,4S,6R)-6-[[4-(1-hydroxycyclopentyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162808969
(3R,4R,6R)-N-cyclohexyl-6-[(4-pyridin-2-yltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 40721952
(3R,6R)-6-[(4-butyltriazol-1-yl)methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716050

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-N-cyclopropyl-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4R,6R)-N-cyclopropyl-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942932) is (3R,4R,6R)-N-cyclopropyl-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4R,6R)-N-cyclopropyl-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4R,6R)-N-cyclopropyl-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is O=C(NC1CC1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(C2(O)CCCCC2)nn1.
What is the InChIKey of (3R,4R,6R)-N-cyclopropyl-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is MZSZWOLHHUITHN-OIISXLGYSA-N. The full InChI is InChI=1S/C20H31N5O2/c26-19(21-15-4-5-15)17-12-24-9-6-14(17)10-16(24)11-25-13-18(22-23-25)20(27)7-2-1-3-8-20/h13-17,27H,1-12H2,(H,21,26)/t14-,16-,17+/m1/s1.
What are the key properties of (3R,4R,6R)-N-cyclopropyl-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4R,6R)-N-cyclopropyl-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R)-N-cyclopropyl-6-[[4-(1-hydroxycyclohexyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).