(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C27H30N4O2 — CID 89471983

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1C(=O)C(C)(C)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cc21
InChIInChI=1S/C27H30N4O2/c1-27(2)22-11-9-18(14-23(22)31(3)26(27)33)17-6-4-16(5-7-17)12-21(15-28)30-25(32)24-19-8-10-20(13-19)29-24/h4-7,9,11,14,19-21,24,29H,8,10,12-13H2,1-3H3,(H,30,32)/t19-,20+,21-,24-/m0/s1
InChIKeyXFUACXJRQGHGIS-XARGGIHNSA-N
MW442.56 g/mol
LogP3.30
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471983) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-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-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471983
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1C(=O)C(C)(C)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cc21
InChIInChI=1S/C27H30N4O2/c1-27(2)22-11-9-18(14-23(22)31(3)26(27)33)17-6-4-16(5-7-17)12-21(15-28)30-25(32)24-19-8-10-20(13-19)29-24/h4-7,9,11,14,19-21,24,29H,8,10,12-13H2,1-3H3,(H,30,32)/t19-,20+,21-,24-/m0/s1
InChIKeyXFUACXJRQGHGIS-XARGGIHNSA-N
XLogP3.30
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-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-(1,3,3-trimethyl-2-oxoindol-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-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471983) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-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-(1,3,3-trimethyl-2-oxoindol-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-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CN1C(=O)C(C)(C)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cc21.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is XFUACXJRQGHGIS-XARGGIHNSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-27(2)22-11-9-18(14-23(22)31(3)26(27)33)17-6-4-16(5-7-17)12-21(15-28)30-25(32)24-19-8-10-20(13-19)29-24/h4-7,9,11,14,19-21,24,29H,8,10,12-13H2,1-3H3,(H,30,32)/t19-,20+,21-,24-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 3.30, 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-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).