8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one

C32H40Cl2N4O3 — CID 10100093

IUPAC8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1cccc(N2CNC(=O)C23CCN(CCCC2(c4ccc(Cl)c(Cl)c4)CCN(C(=O)C4CCC4)C2)CC3)c1
InChIInChI=1S/C32H40Cl2N4O3/c1-41-26-8-3-7-25(20-26)38-22-35-30(40)32(38)13-16-36(17-14-32)15-4-11-31(24-9-10-27(33)28(34)19-24)12-18-37(21-31)29(39)23-5-2-6-23/h3,7-10,19-20,23H,2,4-6,11-18,21-22H2,1H3,(H,35,40)
InChIKeyKQEYVEPIZWMYPW-UHFFFAOYSA-N
MW599.60 g/mol
LogP5.48
Rot. Bonds8

About 8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one

8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 10100093) has the molecular formula C32H40Cl2N4O3 and a molecular weight of 599.60 g/mol. Its IUPAC name is 8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID10100093
Molecular FormulaC32H40Cl2N4O3
Molecular Weight599.60 g/mol
Exact Mass598.25
IUPAC Name8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1cccc(N2CNC(=O)C23CCN(CCCC2(c4ccc(Cl)c(Cl)c4)CCN(C(=O)C4CCC4)C2)CC3)c1
InChIInChI=1S/C32H40Cl2N4O3/c1-41-26-8-3-7-25(20-26)38-22-35-30(40)32(38)13-16-36(17-14-32)15-4-11-31(24-9-10-27(33)28(34)19-24)12-18-37(21-31)29(39)23-5-2-6-23/h3,7-10,19-20,23H,2,4-6,11-18,21-22H2,1H3,(H,35,40)
InChIKeyKQEYVEPIZWMYPW-UHFFFAOYSA-N
XLogP5.48
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.60
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 10100093) is 8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one is COc1cccc(N2CNC(=O)C23CCN(CCCC2(c4ccc(Cl)c(Cl)c4)CCN(C(=O)C4CCC4)C2)CC3)c1.
What is the InChIKey of 8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is KQEYVEPIZWMYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40Cl2N4O3/c1-41-26-8-3-7-25(20-26)38-22-35-30(40)32(38)13-16-36(17-14-32)15-4-11-31(24-9-10-27(33)28(34)19-24)12-18-37(21-31)29(39)23-5-2-6-23/h3,7-10,19-20,23H,2,4-6,11-18,21-22H2,1H3,(H,35,40).
What are the key properties of 8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 599.60 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 10100093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).