2-benzyl-2-[1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-dioxole-4-carboxylic acid

C33H40N2O6 — CID 67972406

IUPAC2-benzyl-2-[1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-dioxole-4-carboxylic acid
SMILESNC(=O)C1(C2(Cc3ccccc3)OC=C(C(=O)O)O2)CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1
InChIInChI=1S/C33H40N2O6/c34-31(38)32(33(21-24-5-2-1-3-6-24)40-22-29(41-33)30(36)37)15-9-23(10-16-32)11-17-35-18-12-25(13-19-35)26-7-4-8-28-27(26)14-20-39-28/h1-8,22-23,25H,9-21H2,(H2,34,38)(H,36,37)
InChIKeyPSFYLYYELNGCKS-UHFFFAOYSA-N
MW560.69 g/mol
LogP4.76
Rot. Bonds9

About 2-benzyl-2-[1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-dioxole-4-carboxylic acid

2-benzyl-2-[1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-dioxole-4-carboxylic acid (PubChem CID 67972406) has the molecular formula C33H40N2O6 and a molecular weight of 560.69 g/mol. Its IUPAC name is 2-benzyl-2-[1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-dioxole-4-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-2-[1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-dioxole-4-carboxylic acid
PubChem CID67972406
Molecular FormulaC33H40N2O6
Molecular Weight560.69 g/mol
Exact Mass560.29
IUPAC Name2-benzyl-2-[1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-dioxole-4-carboxylic acid
SMILESNC(=O)C1(C2(Cc3ccccc3)OC=C(C(=O)O)O2)CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1
InChIInChI=1S/C33H40N2O6/c34-31(38)32(33(21-24-5-2-1-3-6-24)40-22-29(41-33)30(36)37)15-9-23(10-16-32)11-17-35-18-12-25(13-19-35)26-7-4-8-28-27(26)14-20-39-28/h1-8,22-23,25H,9-21H2,(H2,34,38)(H,36,37)
InChIKeyPSFYLYYELNGCKS-UHFFFAOYSA-N
XLogP4.76
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.69
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-benzyl-2-[1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-dioxole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-[1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-dioxole-4-carboxylic acid?
The IUPAC name of 2-benzyl-2-[1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-dioxole-4-carboxylic acid (CID 67972406) is 2-benzyl-2-[1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-dioxole-4-carboxylic acid.
What is the SMILES notation for 2-benzyl-2-[1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-dioxole-4-carboxylic acid?
The canonical SMILES for 2-benzyl-2-[1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-dioxole-4-carboxylic acid is NC(=O)C1(C2(Cc3ccccc3)OC=C(C(=O)O)O2)CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1.
What is the InChIKey of 2-benzyl-2-[1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-dioxole-4-carboxylic acid?
The InChIKey is PSFYLYYELNGCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O6/c34-31(38)32(33(21-24-5-2-1-3-6-24)40-22-29(41-33)30(36)37)15-9-23(10-16-32)11-17-35-18-12-25(13-19-35)26-7-4-8-28-27(26)14-20-39-28/h1-8,22-23,25H,9-21H2,(H2,34,38)(H,36,37).
What are the key properties of 2-benzyl-2-[1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-dioxole-4-carboxylic acid?
2-benzyl-2-[1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-dioxole-4-carboxylic acid has a molecular weight of 560.69 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl]-1,3-dioxole-4-carboxylic acid is sourced from PubChem (CID 67972406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).