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

C23H30N4O2 — CID 89471958

IUPAC(1R,3S,4S)-N-[(1S)-2-[4-(1-acetylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(=O)N1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)CC1
InChIInChI=1S/C23H30N4O2/c1-15(28)27-10-8-18(9-11-27)17-4-2-16(3-5-17)12-21(14-24)26-23(29)22-19-6-7-20(13-19)25-22/h2-5,18-22,25H,6-13H2,1H3,(H,26,29)/t19-,20+,21-,22-/m0/s1
InChIKeyPNWUPHYYAAFNNZ-LRSLUSHPSA-N
MW394.52 g/mol
LogP2.10
Rot. Bonds5

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

(1R,3S,4S)-N-[(1S)-2-[4-(1-acetylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471958) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-2-[4-(1-acetylpiperidin-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-acetylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471958
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name(1R,3S,4S)-N-[(1S)-2-[4-(1-acetylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(=O)N1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)CC1
InChIInChI=1S/C23H30N4O2/c1-15(28)27-10-8-18(9-11-27)17-4-2-16(3-5-17)12-21(14-24)26-23(29)22-19-6-7-20(13-19)25-22/h2-5,18-22,25H,6-13H2,1H3,(H,26,29)/t19-,20+,21-,22-/m0/s1
InChIKeyPNWUPHYYAAFNNZ-LRSLUSHPSA-N
XLogP2.10
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.10
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)-2-[4-(1-acetylpiperidin-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-acetylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471958) is (1R,3S,4S)-N-[(1S)-2-[4-(1-acetylpiperidin-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-acetylpiperidin-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-acetylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(=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-acetylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is PNWUPHYYAAFNNZ-LRSLUSHPSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-15(28)27-10-8-18(9-11-27)17-4-2-16(3-5-17)12-21(14-24)26-23(29)22-19-6-7-20(13-19)25-22/h2-5,18-22,25H,6-13H2,1H3,(H,26,29)/t19-,20+,21-,22-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-2-[4-(1-acetylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-2-[4-(1-acetylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 2.10, 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)-2-[4-(1-acetylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).