(3R)-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one

C29H32Cl2N2O4 — CID 66621905

About (3R)-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one

(3R)-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one (PubChem CID 66621905) has the molecular formula C29H32Cl2N2O4 and a molecular weight of 543.49 g/mol. Its IUPAC name is (3R)-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R)-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
• PubChem CID: 66621905
• Molecular Formula: C29H32Cl2N2O4
• Molecular Weight: 543.49 g/mol
• Exact Mass: 542.17
• IUPAC Name: (3R)-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
• SMILES: O=C(c1ccc(-c2cc(Cl)c(C[C@@H]3CCN(C4CCC(O)CC4)C3=O)c(Cl)c2)cc1)N1CC2CC1CO2
• InChI: InChI=1S/C29H32Cl2N2O4/c30-26-12-20(17-1-3-18(4-2-17)28(35)33-15-24-14-22(33)16-37-24)13-27(31)25(26)11-19-9-10-32(29(19)36)21-5-7-23(34)8-6-21/h1-4,12-13,19,21-24,34H,5-11,14-16H2/t19-,21?,22?,23?,24?/m0/s1
• InChIKey: ODDAYAVCNGOBNS-OIWMDGLUSA-N
• XLogP: 4.97
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.49
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one?

The IUPAC name of (3R)-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one (CID 66621905) is (3R)-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one.

What is the SMILES notation for (3R)-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one?

The canonical SMILES for (3R)-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one is O=C(c1ccc(-c2cc(Cl)c(C[C@@H]3CCN(C4CCC(O)CC4)C3=O)c(Cl)c2)cc1)N1CC2CC1CO2.

What is the InChIKey of (3R)-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one?

The InChIKey is ODDAYAVCNGOBNS-OIWMDGLUSA-N. The full InChI is InChI=1S/C29H32Cl2N2O4/c30-26-12-20(17-1-3-18(4-2-17)28(35)33-15-24-14-22(33)16-37-24)13-27(31)25(26)11-19-9-10-32(29(19)36)21-5-7-23(34)8-6-21/h1-4,12-13,19,21-24,34H,5-11,14-16H2/t19-,21?,22?,23?,24?/m0/s1.

What are the key properties of (3R)-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one?

(3R)-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one has a molecular weight of 543.49 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one is sourced from PubChem (CID 66621905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).