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

C31H38Cl2N4O3 — CID 10008490

IUPAC8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C(C1CCCC1)N1CCC(OCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C31H38Cl2N4O3/c32-26-11-10-24(20-27(26)33)31(14-17-36(21-31)28(38)23-6-4-5-7-23)40-19-18-35-15-12-30(13-16-35)29(39)34-22-37(30)25-8-2-1-3-9-25/h1-3,8-11,20,23H,4-7,12-19,21-22H2,(H,34,39)
InChIKeyBDGIQNNCLSFLPH-UHFFFAOYSA-N
MW585.58 g/mol
LogP5.06
Rot. Bonds7

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

8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 10008490) has the molecular formula C31H38Cl2N4O3 and a molecular weight of 585.58 g/mol. Its IUPAC name is 8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID10008490
Molecular FormulaC31H38Cl2N4O3
Molecular Weight585.58 g/mol
Exact Mass584.23
IUPAC Name8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C(C1CCCC1)N1CCC(OCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C31H38Cl2N4O3/c32-26-11-10-24(20-27(26)33)31(14-17-36(21-31)28(38)23-6-4-5-7-23)40-19-18-35-15-12-30(13-16-35)29(39)34-22-37(30)25-8-2-1-3-9-25/h1-3,8-11,20,23H,4-7,12-19,21-22H2,(H,34,39)
InChIKeyBDGIQNNCLSFLPH-UHFFFAOYSA-N
XLogP5.06
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.58
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-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-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-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-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 10008490) is 8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-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-phenyl-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-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C(C1CCCC1)N1CCC(OCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is BDGIQNNCLSFLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2N4O3/c32-26-11-10-24(20-27(26)33)31(14-17-36(21-31)28(38)23-6-4-5-7-23)40-19-18-35-15-12-30(13-16-35)29(39)34-22-37(30)25-8-2-1-3-9-25/h1-3,8-11,20,23H,4-7,12-19,21-22H2,(H,34,39).
What are the key properties of 8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 585.58 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 10008490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).