[1-carbamoyl-4-[2-[4-(2-cyano-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate

C28H35N3O3 — CID 91242453

IUPAC[1-carbamoyl-4-[2-[4-(2-cyano-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate
SMILESCc1cccc(C2=CCN(CCC3CCC(OC(=O)C4=CCCC4)(C(N)=O)CC3)CC2)c1C#N
InChIInChI=1S/C28H35N3O3/c1-20-5-4-8-24(25(20)19-29)22-12-17-31(18-13-22)16-11-21-9-14-28(15-10-21,27(30)33)34-26(32)23-6-2-3-7-23/h4-6,8,12,21H,2-3,7,9-11,13-18H2,1H3,(H2,30,33)
InChIKeyGBSVMLCYGAXTEA-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.41
Rot. Bonds7

About [1-carbamoyl-4-[2-[4-(2-cyano-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate

[1-carbamoyl-4-[2-[4-(2-cyano-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate (PubChem CID 91242453) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is [1-carbamoyl-4-[2-[4-(2-cyano-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate.

Molecular Properties

Compound Name[1-carbamoyl-4-[2-[4-(2-cyano-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate
PubChem CID91242453
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name[1-carbamoyl-4-[2-[4-(2-cyano-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate
SMILESCc1cccc(C2=CCN(CCC3CCC(OC(=O)C4=CCCC4)(C(N)=O)CC3)CC2)c1C#N
InChIInChI=1S/C28H35N3O3/c1-20-5-4-8-24(25(20)19-29)22-12-17-31(18-13-22)16-11-21-9-14-28(15-10-21,27(30)33)34-26(32)23-6-2-3-7-23/h4-6,8,12,21H,2-3,7,9-11,13-18H2,1H3,(H2,30,33)
InChIKeyGBSVMLCYGAXTEA-UHFFFAOYSA-N
XLogP4.41
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-carbamoyl-4-[2-[4-(2-cyano-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate?
The IUPAC name of [1-carbamoyl-4-[2-[4-(2-cyano-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate (CID 91242453) is [1-carbamoyl-4-[2-[4-(2-cyano-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate.
What is the SMILES notation for [1-carbamoyl-4-[2-[4-(2-cyano-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate?
The canonical SMILES for [1-carbamoyl-4-[2-[4-(2-cyano-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate is Cc1cccc(C2=CCN(CCC3CCC(OC(=O)C4=CCCC4)(C(N)=O)CC3)CC2)c1C#N.
What is the InChIKey of [1-carbamoyl-4-[2-[4-(2-cyano-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate?
The InChIKey is GBSVMLCYGAXTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-20-5-4-8-24(25(20)19-29)22-12-17-31(18-13-22)16-11-21-9-14-28(15-10-21,27(30)33)34-26(32)23-6-2-3-7-23/h4-6,8,12,21H,2-3,7,9-11,13-18H2,1H3,(H2,30,33).
What are the key properties of [1-carbamoyl-4-[2-[4-(2-cyano-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate?
[1-carbamoyl-4-[2-[4-(2-cyano-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate has a molecular weight of 461.61 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carbamoyl-4-[2-[4-(2-cyano-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]cyclohexyl] cyclopentene-1-carboxylate is sourced from PubChem (CID 91242453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).