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

C26H34N2O3 — CID 90996643

IUPAC[1-carbamoyl-4-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]cyclohexyl] cyclopentene-1-carboxylate
SMILESNC(=O)C1(OC(=O)C2=CCCC2)CCC(CCN2CC=C(c3ccccc3)CC2)CC1
InChIInChI=1S/C26H34N2O3/c27-25(30)26(31-24(29)23-8-4-5-9-23)15-10-20(11-16-26)12-17-28-18-13-22(14-19-28)21-6-2-1-3-7-21/h1-3,6-8,13,20H,4-5,9-12,14-19H2,(H2,27,30)
InChIKeyDWTQDCUZYZTQPQ-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.23
Rot. Bonds7

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

[1-carbamoyl-4-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]cyclohexyl] cyclopentene-1-carboxylate (PubChem CID 90996643) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is [1-carbamoyl-4-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]cyclohexyl] cyclopentene-1-carboxylate.

Molecular Properties

Compound Name[1-carbamoyl-4-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]cyclohexyl] cyclopentene-1-carboxylate
PubChem CID90996643
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name[1-carbamoyl-4-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]cyclohexyl] cyclopentene-1-carboxylate
SMILESNC(=O)C1(OC(=O)C2=CCCC2)CCC(CCN2CC=C(c3ccccc3)CC2)CC1
InChIInChI=1S/C26H34N2O3/c27-25(30)26(31-24(29)23-8-4-5-9-23)15-10-20(11-16-26)12-17-28-18-13-22(14-19-28)21-6-2-1-3-7-21/h1-3,6-8,13,20H,4-5,9-12,14-19H2,(H2,27,30)
InChIKeyDWTQDCUZYZTQPQ-UHFFFAOYSA-N
XLogP4.23
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-carbamoyl-4-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]cyclohexyl] cyclopentene-1-carboxylate?
The IUPAC name of [1-carbamoyl-4-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]cyclohexyl] cyclopentene-1-carboxylate (CID 90996643) is [1-carbamoyl-4-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]cyclohexyl] cyclopentene-1-carboxylate.
What is the SMILES notation for [1-carbamoyl-4-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]cyclohexyl] cyclopentene-1-carboxylate?
The canonical SMILES for [1-carbamoyl-4-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]cyclohexyl] cyclopentene-1-carboxylate is NC(=O)C1(OC(=O)C2=CCCC2)CCC(CCN2CC=C(c3ccccc3)CC2)CC1.
What is the InChIKey of [1-carbamoyl-4-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]cyclohexyl] cyclopentene-1-carboxylate?
The InChIKey is DWTQDCUZYZTQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c27-25(30)26(31-24(29)23-8-4-5-9-23)15-10-20(11-16-26)12-17-28-18-13-22(14-19-28)21-6-2-1-3-7-21/h1-3,6-8,13,20H,4-5,9-12,14-19H2,(H2,27,30).
What are the key properties of [1-carbamoyl-4-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]cyclohexyl] cyclopentene-1-carboxylate?
[1-carbamoyl-4-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]cyclohexyl] cyclopentene-1-carboxylate has a molecular weight of 422.57 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carbamoyl-4-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]cyclohexyl] cyclopentene-1-carboxylate is sourced from PubChem (CID 90996643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).