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

C32H40Cl2N4O3 — CID 58727671

IUPAC8-[2-[1-(cyclopentanecarbonyl)-4-(3,4-dichlorophenyl)piperidin-4-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)CC1
InChIInChI=1S/C32H40Cl2N4O3/c33-27-11-10-25(22-28(27)34)32(14-18-37(19-15-32)29(39)24-6-4-5-7-24)41-21-20-36-16-12-31(13-17-36)30(40)35-23-38(31)26-8-2-1-3-9-26/h1-3,8-11,22,24H,4-7,12-21,23H2,(H,35,40)
InChIKeyYYKUJZXWNCLPTD-UHFFFAOYSA-N
MW599.60 g/mol
LogP5.45
Rot. Bonds7

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

8-[2-[1-(cyclopentanecarbonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 58727671) has the molecular formula C32H40Cl2N4O3 and a molecular weight of 599.60 g/mol. Its IUPAC name is 8-[2-[1-(cyclopentanecarbonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[2-[1-(cyclopentanecarbonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID58727671
Molecular FormulaC32H40Cl2N4O3
Molecular Weight599.60 g/mol
Exact Mass598.25
IUPAC Name8-[2-[1-(cyclopentanecarbonyl)-4-(3,4-dichlorophenyl)piperidin-4-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)CC1
InChIInChI=1S/C32H40Cl2N4O3/c33-27-11-10-25(22-28(27)34)32(14-18-37(19-15-32)29(39)24-6-4-5-7-24)41-21-20-36-16-12-31(13-17-36)30(40)35-23-38(31)26-8-2-1-3-9-26/h1-3,8-11,22,24H,4-7,12-21,23H2,(H,35,40)
InChIKeyYYKUJZXWNCLPTD-UHFFFAOYSA-N
XLogP5.45
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.60
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[1-(cyclopentanecarbonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[2-[1-(cyclopentanecarbonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 58727671) is 8-[2-[1-(cyclopentanecarbonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[2-[1-(cyclopentanecarbonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[2-[1-(cyclopentanecarbonyl)-4-(3,4-dichlorophenyl)piperidin-4-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)CC1.
What is the InChIKey of 8-[2-[1-(cyclopentanecarbonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is YYKUJZXWNCLPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40Cl2N4O3/c33-27-11-10-25(22-28(27)34)32(14-18-37(19-15-32)29(39)24-6-4-5-7-24)41-21-20-36-16-12-31(13-17-36)30(40)35-23-38(31)26-8-2-1-3-9-26/h1-3,8-11,22,24H,4-7,12-21,23H2,(H,35,40).
What are the key properties of 8-[2-[1-(cyclopentanecarbonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[2-[1-(cyclopentanecarbonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 599.60 g/mol, XLogP of 5.45, 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)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 58727671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).