8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one

C32H40Cl2N4O4 — CID 10054545

About 8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one

8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 10054545) has the molecular formula C32H40Cl2N4O4 and a molecular weight of 615.60 g/mol. Its IUPAC name is 8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 10054545
• Molecular Formula: C32H40Cl2N4O4
• Molecular Weight: 615.60 g/mol
• Exact Mass: 614.24
• IUPAC Name: 8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: COc1cccc(N2CNC(=O)C23CCN(CCOC2(c4ccc(Cl)c(Cl)c4)CCN(C(=O)C4CCCC4)C2)CC3)c1
• InChI: InChI=1S/C32H40Cl2N4O4/c1-41-26-8-4-7-25(20-26)38-22-35-30(40)31(38)11-14-36(15-12-31)17-18-42-32(24-9-10-27(33)28(34)19-24)13-16-37(21-32)29(39)23-5-2-3-6-23/h4,7-10,19-20,23H,2-3,5-6,11-18,21-22H2,1H3,(H,35,40)
• InChIKey: UBECTFKELCFEJP-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.60
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 10054545) is 8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one is COc1cccc(N2CNC(=O)C23CCN(CCOC2(c4ccc(Cl)c(Cl)c4)CCN(C(=O)C4CCCC4)C2)CC3)c1.

What is the InChIKey of 8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is UBECTFKELCFEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40Cl2N4O4/c1-41-26-8-4-7-25(20-26)38-22-35-30(40)31(38)11-14-36(15-12-31)17-18-42-32(24-9-10-27(33)28(34)19-24)13-16-37(21-32)29(39)23-5-2-3-6-23/h4,7-10,19-20,23H,2-3,5-6,11-18,21-22H2,1H3,(H,35,40).

What are the key properties of 8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?

8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 615.60 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 10054545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).