(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C24H25N3O2 — CID 89471801

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3c(c2)CCO3)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C24H25N3O2/c25-14-21(27-24(28)23-19-5-7-20(13-19)26-23)11-15-1-3-16(4-2-15)17-6-8-22-18(12-17)9-10-29-22/h1-4,6,8,12,19-21,23,26H,5,7,9-11,13H2,(H,27,28)/t19-,20+,21-,23-/m0/s1
InChIKeyAOXUQLAFCMEZBU-KGSLCBSSSA-N
MW387.48 g/mol
LogP2.98
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471801) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471801
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3c(c2)CCO3)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C24H25N3O2/c25-14-21(27-24(28)23-19-5-7-20(13-19)26-23)11-15-1-3-16(4-2-15)17-6-8-22-18(12-17)9-10-29-22/h1-4,6,8,12,19-21,23,26H,5,7,9-11,13H2,(H,27,28)/t19-,20+,21-,23-/m0/s1
InChIKeyAOXUQLAFCMEZBU-KGSLCBSSSA-N
XLogP2.98
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471801) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-c2ccc3c(c2)CCO3)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is AOXUQLAFCMEZBU-KGSLCBSSSA-N. The full InChI is InChI=1S/C24H25N3O2/c25-14-21(27-24(28)23-19-5-7-20(13-19)26-23)11-15-1-3-16(4-2-15)17-6-8-22-18(12-17)9-10-29-22/h1-4,6,8,12,19-21,23,26H,5,7,9-11,13H2,(H,27,28)/t19-,20+,21-,23-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).