(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

C24H24N4O2 — CID 91970499

IUPAC(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
SMILESN#C[C@H](Cc1ccc(-c2ccc3c(c2)NC(=O)C3)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C24H24N4O2/c25-13-20(27-24(30)23-18-7-8-19(10-18)26-23)9-14-1-3-15(4-2-14)16-5-6-17-12-22(29)28-21(17)11-16/h1-6,11,18-20,23,26H,7-10,12H2,(H,27,30)(H,28,29)/t18-,19+,20-,23-/m0/s1
InChIKeyCWMHZGKYRHNDRJ-SRYPRDQNSA-N
MW400.48 g/mol
LogP2.54
Rot. Bonds5

About (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

(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 (PubChem CID 91970499) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91970499
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name(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
SMILESN#C[C@H](Cc1ccc(-c2ccc3c(c2)NC(=O)C3)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C24H24N4O2/c25-13-20(27-24(30)23-18-7-8-19(10-18)26-23)9-14-1-3-15(4-2-14)16-5-6-17-12-22(29)28-21(17)11-16/h1-6,11,18-20,23,26H,7-10,12H2,(H,27,30)(H,28,29)/t18-,19+,20-,23-/m0/s1
InChIKeyCWMHZGKYRHNDRJ-SRYPRDQNSA-N
XLogP2.54
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 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-oxo-1,3-dihydroindol-6-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-oxo-1,3-dihydroindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 91970499) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C[C@H](Cc1ccc(-c2ccc3c(c2)NC(=O)C3)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-oxo-1,3-dihydroindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is CWMHZGKYRHNDRJ-SRYPRDQNSA-N. The full InChI is InChI=1S/C24H24N4O2/c25-13-20(27-24(30)23-18-7-8-19(10-18)26-23)9-14-1-3-15(4-2-14)16-5-6-17-12-22(29)28-21(17)11-16/h1-6,11,18-20,23,26H,7-10,12H2,(H,27,30)(H,28,29)/t18-,19+,20-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 400.48 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 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-oxo-1,3-dihydroindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 91970499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).