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

C28H34N4O — CID 89472029

IUPAC(1R,3S,4S)-N-[(1S)-2-[4-(1-benzylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(C2CCN(Cc3ccccc3)CC2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C28H34N4O/c29-18-26(31-28(33)27-24-10-11-25(17-24)30-27)16-20-6-8-22(9-7-20)23-12-14-32(15-13-23)19-21-4-2-1-3-5-21/h1-9,23-27,30H,10-17,19H2,(H,31,33)/t24-,25+,26-,27-/m0/s1
InChIKeyUCOIEYCGYUQFPP-XUJYPJAKSA-N
MW442.61 g/mol
LogP3.76
Rot. Bonds7

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

(1R,3S,4S)-N-[(1S)-2-[4-(1-benzylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89472029) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-2-[4-(1-benzylpiperidin-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-benzylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89472029
Molecular FormulaC28H34N4O
Molecular Weight442.61 g/mol
Exact Mass442.27
IUPAC Name(1R,3S,4S)-N-[(1S)-2-[4-(1-benzylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(C2CCN(Cc3ccccc3)CC2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C28H34N4O/c29-18-26(31-28(33)27-24-10-11-25(17-24)30-27)16-20-6-8-22(9-7-20)23-12-14-32(15-13-23)19-21-4-2-1-3-5-21/h1-9,23-27,30H,10-17,19H2,(H,31,33)/t24-,25+,26-,27-/m0/s1
InChIKeyUCOIEYCGYUQFPP-XUJYPJAKSA-N
XLogP3.76
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-{[(2S,5R)-5-phenylpyrrolidin-2-yl]carbonyl}pyrrolidine-2-carbonitrile
CID 11703663
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 31a
CID 44237065
(2~{S})-~{N}-[[4-(aminomethyl)phenyl]methyl]-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]pyrrolidine-2-carboxamide
CID 69989551
(3S,6S,8aS)-6-[(2S)-2-aminobutanamido]-N-(diphenylmethyl)-5-oxo-octahydroindolizine-3-carboxamide
CID 23646362
(2S,3aS,6aS)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide
CID 164610837
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1'-methylspiro[1,2-dihydroindene-3,4'-piperidine]-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 124184929
(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-spiro[1,2-dihydroindene-3,4'-piperidine]-5-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 124184937
cyclo[Ile-D-Pip-Pip-D-N(allyl)Phe-Pro-D-Phe]
CID 10101689
(3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide
CID 44590215
Me-Ala-Chg-Pro-NHbenzhydryl
CID 56669774
(2R)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrrolidine-2-carboxamide
CID 122178865
(2S)-N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]pyrrolidine-2-carboxamide
CID 122178866

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-2-[4-(1-benzylpiperidin-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-benzylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89472029) is (1R,3S,4S)-N-[(1S)-2-[4-(1-benzylpiperidin-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-benzylpiperidin-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-benzylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(C2CCN(Cc3ccccc3)CC2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-2-[4-(1-benzylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is UCOIEYCGYUQFPP-XUJYPJAKSA-N. The full InChI is InChI=1S/C28H34N4O/c29-18-26(31-28(33)27-24-10-11-25(17-24)30-27)16-20-6-8-22(9-7-20)23-12-14-32(15-13-23)19-21-4-2-1-3-5-21/h1-9,23-27,30H,10-17,19H2,(H,31,33)/t24-,25+,26-,27-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-2-[4-(1-benzylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-2-[4-(1-benzylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 442.61 g/mol, XLogP of 3.76, 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-benzylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89472029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).