(1R,3S)-N-[(1S)-1-cyano-2-(4-iodophenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C16H18IN3O — CID 130281043

IUPAC(1R,3S)-N-[(1S)-1-cyano-2-(4-iodophenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(I)cc1)NC(=O)[C@H]1N[C@@H]2CCC1C2
InChIInChI=1S/C16H18IN3O/c17-12-4-1-10(2-5-12)7-14(9-18)20-16(21)15-11-3-6-13(8-11)19-15/h1-2,4-5,11,13-15,19H,3,6-8H2,(H,20,21)/t11?,13-,14+,15+/m1/s1
InChIKeyRECLFOBPKIHVMF-VAUYPLMASA-N
MW395.24 g/mol
LogP1.98
Rot. Bonds4

About (1R,3S)-N-[(1S)-1-cyano-2-(4-iodophenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S)-N-[(1S)-1-cyano-2-(4-iodophenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 130281043) has the molecular formula C16H18IN3O and a molecular weight of 395.24 g/mol. Its IUPAC name is (1R,3S)-N-[(1S)-1-cyano-2-(4-iodophenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S)-N-[(1S)-1-cyano-2-(4-iodophenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID130281043
Molecular FormulaC16H18IN3O
Molecular Weight395.24 g/mol
Exact Mass395.05
IUPAC Name(1R,3S)-N-[(1S)-1-cyano-2-(4-iodophenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(I)cc1)NC(=O)[C@H]1N[C@@H]2CCC1C2
InChIInChI=1S/C16H18IN3O/c17-12-4-1-10(2-5-12)7-14(9-18)20-16(21)15-11-3-6-13(8-11)19-15/h1-2,4-5,11,13-15,19H,3,6-8H2,(H,20,21)/t11?,13-,14+,15+/m1/s1
InChIKeyRECLFOBPKIHVMF-VAUYPLMASA-N
XLogP1.98
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(4-acetylphenyl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123602382
(1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 71539000
(1S,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 71535066
N-[1-cyano-2-[4-(1H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123600134
N-(1-cyano-2-dibenzofuran-2-ylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123188424
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,3-dihydroindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 91970499
N-[1-cyano-2-[4-(1-methylindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123442011
(1R,3S,4S)-N-[(1S)-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89472119
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471941
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(4-pyridin-3-yltriazol-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471965
N-[1-cyano-2-(2-fluoro-4-phenylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123140090
(3S)-N-[(1S)-1-cyano-2-[4-(2-oxo-1,3-dihydroindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.2]octane-3-carboxamide
CID 86269539

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-N-[(1S)-1-cyano-2-(4-iodophenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S)-N-[(1S)-1-cyano-2-(4-iodophenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 130281043) is (1R,3S)-N-[(1S)-1-cyano-2-(4-iodophenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S)-N-[(1S)-1-cyano-2-(4-iodophenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S)-N-[(1S)-1-cyano-2-(4-iodophenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(I)cc1)NC(=O)[C@H]1N[C@@H]2CCC1C2.
What is the InChIKey of (1R,3S)-N-[(1S)-1-cyano-2-(4-iodophenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is RECLFOBPKIHVMF-VAUYPLMASA-N. The full InChI is InChI=1S/C16H18IN3O/c17-12-4-1-10(2-5-12)7-14(9-18)20-16(21)15-11-3-6-13(8-11)19-15/h1-2,4-5,11,13-15,19H,3,6-8H2,(H,20,21)/t11?,13-,14+,15+/m1/s1.
What are the key properties of (1R,3S)-N-[(1S)-1-cyano-2-(4-iodophenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S)-N-[(1S)-1-cyano-2-(4-iodophenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 395.24 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-N-[(1S)-1-cyano-2-(4-iodophenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 130281043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).