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

C25H35N5O2 — CID 89471948

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(propan-2-ylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(C)NC(=O)N1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)CC1
InChIInChI=1S/C25H35N5O2/c1-16(2)27-25(32)30-11-9-19(10-12-30)18-5-3-17(4-6-18)13-22(15-26)29-24(31)23-20-7-8-21(14-20)28-23/h3-6,16,19-23,28H,7-14H2,1-2H3,(H,27,32)(H,29,31)/t20-,21+,22-,23-/m0/s1
InChIKeyZIKPNLITXLPCGH-BJESRGMDSA-N
MW437.59 g/mol
LogP2.68
Rot. Bonds6

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(propan-2-ylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471948) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471948
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(propan-2-ylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(C)NC(=O)N1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)CC1
InChIInChI=1S/C25H35N5O2/c1-16(2)27-25(32)30-11-9-19(10-12-30)18-5-3-17(4-6-18)13-22(15-26)29-24(31)23-20-7-8-21(14-20)28-23/h3-6,16,19-23,28H,7-14H2,1-2H3,(H,27,32)(H,29,31)/t20-,21+,22-,23-/m0/s1
InChIKeyZIKPNLITXLPCGH-BJESRGMDSA-N
XLogP2.68
TPSA97.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(propan-2-ylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Related Compounds

cyclo[Ile-D-Pip-Pip-D-Lys-Pro-D-Phe]
CID 10395028
cyclo[D-N(Me)Ala-Pro-D-Phe-Ile-D-Pip-Pip]
CID 44350887
(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-phenylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71566832
(1S,3S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 164617728
N-{1-[(4-Cyanopiperidin-1-yl)carbonyl]-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl}cyclopentanecarboxamide
CID 66760951
1-tert-Butyl-3-[1-(cyclopentylcarbonyl)-5-(4-ethylphenyl)piperidin-3-yl]urea
CID 66761545
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471734
(1R,3S,4S)-N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471813
(1R,3S,4S)-N-[(1S)-1-cyano-2-(4-iodophenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471938
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-ethylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471949
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471950
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-propan-2-ylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471951

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471948) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(C)NC(=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-(propan-2-ylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is ZIKPNLITXLPCGH-BJESRGMDSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-16(2)27-25(32)30-11-9-19(10-12-30)18-5-3-17(4-6-18)13-22(15-26)29-24(31)23-20-7-8-21(14-20)28-23/h3-6,16,19-23,28H,7-14H2,1-2H3,(H,27,32)(H,29,31)/t20-,21+,22-,23-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(propan-2-ylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(propan-2-ylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 437.59 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 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-(propan-2-ylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).