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

C24H33N5O2 — CID 89471960

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCNC(=O)N1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)CC1
InChIInChI=1S/C24H33N5O2/c1-2-26-24(31)29-11-9-18(10-12-29)17-5-3-16(4-6-17)13-21(15-25)28-23(30)22-19-7-8-20(14-19)27-22/h3-6,18-22,27H,2,7-14H2,1H3,(H,26,31)(H,28,30)/t19-,20+,21-,22-/m0/s1
InChIKeyQTUFDSBBBRMUME-LRSLUSHPSA-N
MW423.56 g/mol
LogP2.29
Rot. Bonds6

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471960) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(ethylcarbamoyl)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-(ethylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471960
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCNC(=O)N1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)CC1
InChIInChI=1S/C24H33N5O2/c1-2-26-24(31)29-11-9-18(10-12-29)17-5-3-16(4-6-17)13-21(15-25)28-23(30)22-19-7-8-20(14-19)27-22/h3-6,18-22,27H,2,7-14H2,1H3,(H,26,31)(H,28,30)/t19-,20+,21-,22-/m0/s1
InChIKeyQTUFDSBBBRMUME-LRSLUSHPSA-N
XLogP2.29
TPSA97.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-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)-1-cyano-2-[4-[1-(ethylcarbamoyl)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-(ethylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471960) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(ethylcarbamoyl)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-(ethylcarbamoyl)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-(ethylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CCNC(=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-(ethylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is QTUFDSBBBRMUME-LRSLUSHPSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-2-26-24(31)29-11-9-18(10-12-29)17-5-3-16(4-6-17)13-21(15-25)28-23(30)22-19-7-8-20(14-19)27-22/h3-6,18-22,27H,2,7-14H2,1H3,(H,26,31)(H,28,30)/t19-,20+,21-,22-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 2.29, 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-(ethylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).