(1R,3S,4S)-N-[(1S)-2-[4-(1-butanoylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C25H34N4O2 — CID 89471959

IUPAC(1R,3S,4S)-N-[(1S)-2-[4-(1-butanoylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCCC(=O)N1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)CC1
InChIInChI=1S/C25H34N4O2/c1-2-3-23(30)29-12-10-19(11-13-29)18-6-4-17(5-7-18)14-22(16-26)28-25(31)24-20-8-9-21(15-20)27-24/h4-7,19-22,24,27H,2-3,8-15H2,1H3,(H,28,31)/t20-,21+,22-,24-/m0/s1
InChIKeyVEAHBRWVSWGHHF-KHUIQGCPSA-N
MW422.57 g/mol
LogP2.88
Rot. Bonds7

About (1R,3S,4S)-N-[(1S)-2-[4-(1-butanoylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-2-[4-(1-butanoylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471959) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-2-[4-(1-butanoylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-2-[4-(1-butanoylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471959
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name(1R,3S,4S)-N-[(1S)-2-[4-(1-butanoylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCCC(=O)N1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)CC1
InChIInChI=1S/C25H34N4O2/c1-2-3-23(30)29-12-10-19(11-13-29)18-6-4-17(5-7-18)14-22(16-26)28-25(31)24-20-8-9-21(15-20)27-24/h4-7,19-22,24,27H,2-3,8-15H2,1H3,(H,28,31)/t20-,21+,22-,24-/m0/s1
InChIKeyVEAHBRWVSWGHHF-KHUIQGCPSA-N
XLogP2.88
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3S,4S)-N-[(1S)-2-[4-(1-butanoylpiperidin-4-yl)phenyl]-1-cyanoethyl]-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)-2-[4-(1-butanoylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-2-[4-(1-butanoylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471959) is (1R,3S,4S)-N-[(1S)-2-[4-(1-butanoylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-2-[4-(1-butanoylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-2-[4-(1-butanoylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CCCC(=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)-2-[4-(1-butanoylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is VEAHBRWVSWGHHF-KHUIQGCPSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-2-3-23(30)29-12-10-19(11-13-29)18-6-4-17(5-7-18)14-22(16-26)28-25(31)24-20-8-9-21(15-20)27-24/h4-7,19-22,24,27H,2-3,8-15H2,1H3,(H,28,31)/t20-,21+,22-,24-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-2-[4-(1-butanoylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-2-[4-(1-butanoylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 422.57 g/mol, XLogP of 2.88, 7 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)-2-[4-(1-butanoylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).