[1-carbamoyl-4-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 3,4-dihydro-2H-chromene-3-carboxylate

C31H37ClN2O5 — CID 91585952

About [1-carbamoyl-4-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 3,4-dihydro-2H-chromene-3-carboxylate

[1-carbamoyl-4-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 91585952) has the molecular formula C31H37ClN2O5 and a molecular weight of 553.10 g/mol. Its IUPAC name is [1-carbamoyl-4-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

• Compound Name: [1-carbamoyl-4-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 3,4-dihydro-2H-chromene-3-carboxylate
• PubChem CID: 91585952
• Molecular Formula: C31H37ClN2O5
• Molecular Weight: 553.10 g/mol
• Exact Mass: 552.24
• IUPAC Name: [1-carbamoyl-4-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 3,4-dihydro-2H-chromene-3-carboxylate
• SMILES: NC(=O)C1(OC(=O)C2COc3ccccc3C2)CCC(CCN2CCC(C(=O)c3ccc(Cl)cc3)CC2)CC1
• InChI: InChI=1S/C31H37ClN2O5/c32-26-7-5-22(6-8-26)28(35)23-12-17-34(18-13-23)16-11-21-9-14-31(15-10-21,30(33)37)39-29(36)25-19-24-3-1-2-4-27(24)38-20-25/h1-8,21,23,25H,9-20H2,(H2,33,37)
• InChIKey: LXDANCMTDBSIML-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 98.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.10
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-carbamoyl-4-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 3,4-dihydro-2H-chromene-3-carboxylate?

The IUPAC name of [1-carbamoyl-4-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 3,4-dihydro-2H-chromene-3-carboxylate (CID 91585952) is [1-carbamoyl-4-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 3,4-dihydro-2H-chromene-3-carboxylate.

What is the SMILES notation for [1-carbamoyl-4-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 3,4-dihydro-2H-chromene-3-carboxylate?

The canonical SMILES for [1-carbamoyl-4-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 3,4-dihydro-2H-chromene-3-carboxylate is NC(=O)C1(OC(=O)C2COc3ccccc3C2)CCC(CCN2CCC(C(=O)c3ccc(Cl)cc3)CC2)CC1.

What is the InChIKey of [1-carbamoyl-4-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 3,4-dihydro-2H-chromene-3-carboxylate?

The InChIKey is LXDANCMTDBSIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN2O5/c32-26-7-5-22(6-8-26)28(35)23-12-17-34(18-13-23)16-11-21-9-14-31(15-10-21,30(33)37)39-29(36)25-19-24-3-1-2-4-27(24)38-20-25/h1-8,21,23,25H,9-20H2,(H2,33,37).

What are the key properties of [1-carbamoyl-4-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 3,4-dihydro-2H-chromene-3-carboxylate?

[1-carbamoyl-4-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 553.10 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carbamoyl-4-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl] 3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 91585952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).