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

C20H25N5O2 — CID 11942199

IUPAC(3R,4R,6R)-N-cyclopropyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NC1CC1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1
InChIInChI=1S/C20H25N5O2/c26-17-3-1-2-14(9-17)19-12-25(23-22-19)10-16-8-13-6-7-24(16)11-18(13)20(27)21-15-4-5-15/h1-3,9,12-13,15-16,18,26H,4-8,10-11H2,(H,21,27)/t13-,16-,18+/m1/s1
InChIKeyDZSZSFDLBIDLDC-QBIMZIAESA-N
MW367.45 g/mol
LogP1.64
Rot. Bonds5

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

(3R,4R,6R)-N-cyclopropyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942199) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3R,4R,6R)-N-cyclopropyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4R,6R)-N-cyclopropyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942199
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name(3R,4R,6R)-N-cyclopropyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESO=C(NC1CC1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1
InChIInChI=1S/C20H25N5O2/c26-17-3-1-2-14(9-17)19-12-25(23-22-19)10-16-8-13-6-7-24(16)11-18(13)20(27)21-15-4-5-15/h1-3,9,12-13,15-16,18,26H,4-8,10-11H2,(H,21,27)/t13-,16-,18+/m1/s1
InChIKeyDZSZSFDLBIDLDC-QBIMZIAESA-N
XLogP1.64
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S,6R)-N-(2-acetamidoethyl)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162797178
(3R,6R)-N-cyclopropyl-6-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716307
(3R,4S,6R)-6-[[4-(4-tert-butylphenyl)triazol-1-yl]methyl]-N-cyclopropyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11942647
(3R,4R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 40722033
(3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 44716178
(3S,4S,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 162818471
methyl 1-[(3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carbonyl]piperidine-4-carboxylate
CID 44716412
(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
(3S,4S,6R)-6-[[4-(4-phenylphenyl)triazol-1-yl]methyl]-N-propan-2-yl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 163161394
(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 11939800
N-cyclopropyl-6-[[4-(phenylsulfanylmethyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 73148858

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-N-cyclopropyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4R,6R)-N-cyclopropyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942199) is (3R,4R,6R)-N-cyclopropyl-6-[[4-(3-hydroxyphenyl)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-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4R,6R)-N-cyclopropyl-6-[[4-(3-hydroxyphenyl)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(-c2cccc(O)c2)nn1.
What is the InChIKey of (3R,4R,6R)-N-cyclopropyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is DZSZSFDLBIDLDC-QBIMZIAESA-N. The full InChI is InChI=1S/C20H25N5O2/c26-17-3-1-2-14(9-17)19-12-25(23-22-19)10-16-8-13-6-7-24(16)11-18(13)20(27)21-15-4-5-15/h1-3,9,12-13,15-16,18,26H,4-8,10-11H2,(H,21,27)/t13-,16-,18+/m1/s1.
What are the key properties of (3R,4R,6R)-N-cyclopropyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3R,4R,6R)-N-cyclopropyl-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 1.64, 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-(3-hydroxyphenyl)triazol-1-yl]methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).