(1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C20H22N6O2 — CID 89471792

IUPAC(1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(=O)c1cn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)nn1
InChIInChI=1S/C20H22N6O2/c1-12(27)18-11-26(25-24-18)17-6-2-13(3-7-17)8-16(10-21)23-20(28)19-14-4-5-15(9-14)22-19/h2-3,6-7,11,14-16,19,22H,4-5,8-9H2,1H3,(H,23,28)/t14-,15+,16-,19-/m0/s1
InChIKeyQQXYJESRPPCGFU-RCJHGTSTSA-N
MW378.44 g/mol
LogP1.16
Rot. Bonds6

About (1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471792) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471792
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name(1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(=O)c1cn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)nn1
InChIInChI=1S/C20H22N6O2/c1-12(27)18-11-26(25-24-18)17-6-2-13(3-7-17)8-16(10-21)23-20(28)19-14-4-5-15(9-14)22-19/h2-3,6-7,11,14-16,19,22H,4-5,8-9H2,1H3,(H,23,28)/t14-,15+,16-,19-/m0/s1
InChIKeyQQXYJESRPPCGFU-RCJHGTSTSA-N
XLogP1.16
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471792) is (1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(=O)c1cn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)nn1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is QQXYJESRPPCGFU-RCJHGTSTSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-12(27)18-11-26(25-24-18)17-6-2-13(3-7-17)8-16(10-21)23-20(28)19-14-4-5-15(9-14)22-19/h2-3,6-7,11,14-16,19,22H,4-5,8-9H2,1H3,(H,23,28)/t14-,15+,16-,19-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 378.44 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).