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

C25H34N4O2 — CID 89472130

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(C)C(=O)N1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)CC1
InChIInChI=1S/C25H34N4O2/c1-16(2)25(31)29-11-9-19(10-12-29)18-5-3-17(4-6-18)13-22(15-26)28-24(30)23-20-7-8-21(14-20)27-23/h3-6,16,19-23,27H,7-14H2,1-2H3,(H,28,30)/t20-,21+,22-,23-/m0/s1
InChIKeyFXNIJFVWKVVABF-BJESRGMDSA-N
MW422.57 g/mol
LogP2.74
Rot. Bonds6

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89472130) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methylpropanoyl)piperidin-4-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-(2-methylpropanoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89472130
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(C)C(=O)N1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)CC1
InChIInChI=1S/C25H34N4O2/c1-16(2)25(31)29-11-9-19(10-12-29)18-5-3-17(4-6-18)13-22(15-26)28-24(30)23-20-7-8-21(14-20)27-23/h3-6,16,19-23,27H,7-14H2,1-2H3,(H,28,30)/t20-,21+,22-,23-/m0/s1
InChIKeyFXNIJFVWKVVABF-BJESRGMDSA-N
XLogP2.74
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methylpropanoyl)piperidin-4-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-(2-methylpropanoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89472130) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methylpropanoyl)piperidin-4-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-(2-methylpropanoyl)piperidin-4-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-(2-methylpropanoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(C)C(=O)N1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)CC1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is FXNIJFVWKVVABF-BJESRGMDSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-16(2)25(31)29-11-9-19(10-12-29)18-5-3-17(4-6-18)13-22(15-26)28-24(30)23-20-7-8-21(14-20)27-23/h3-6,16,19-23,27H,7-14H2,1-2H3,(H,28,30)/t20-,21+,22-,23-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 422.57 g/mol, XLogP of 2.74, 6 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-(2-methylpropanoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89472130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).