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

C33H42Cl2N4O4 — CID 58728161

IUPAC8-[2-[1-(cyclopentanecarbonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1cccc(N2CNC(=O)C23CCN(CCOC2(c4ccc(Cl)c(Cl)c4)CCN(C(=O)C4CCCC4)CC2)CC3)c1
InChIInChI=1S/C33H42Cl2N4O4/c1-42-27-8-4-7-26(22-27)39-23-36-31(41)32(39)11-15-37(16-12-32)19-20-43-33(25-9-10-28(34)29(35)21-25)13-17-38(18-14-33)30(40)24-5-2-3-6-24/h4,7-10,21-22,24H,2-3,5-6,11-20,23H2,1H3,(H,36,41)
InChIKeyPJOQLAHUCKHSMG-UHFFFAOYSA-N
MW629.63 g/mol
LogP5.45
Rot. Bonds8

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

8-[2-[1-(cyclopentanecarbonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 58728161) has the molecular formula C33H42Cl2N4O4 and a molecular weight of 629.63 g/mol. Its IUPAC name is 8-[2-[1-(cyclopentanecarbonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-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-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID58728161
Molecular FormulaC33H42Cl2N4O4
Molecular Weight629.63 g/mol
Exact Mass628.26
IUPAC Name8-[2-[1-(cyclopentanecarbonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1cccc(N2CNC(=O)C23CCN(CCOC2(c4ccc(Cl)c(Cl)c4)CCN(C(=O)C4CCCC4)CC2)CC3)c1
InChIInChI=1S/C33H42Cl2N4O4/c1-42-27-8-4-7-26(22-27)39-23-36-31(41)32(39)11-15-37(16-12-32)19-20-43-33(25-9-10-28(34)29(35)21-25)13-17-38(18-14-33)30(40)24-5-2-3-6-24/h4,7-10,21-22,24H,2-3,5-6,11-20,23H2,1H3,(H,36,41)
InChIKeyPJOQLAHUCKHSMG-UHFFFAOYSA-N
XLogP5.45
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.63
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[2-[1-(cyclopentanecarbonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-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-[2-[1-(cyclopentanecarbonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-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-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 58728161) is 8-[2-[1-(cyclopentanecarbonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(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)CC2)CC3)c1.
What is the InChIKey of 8-[2-[1-(cyclopentanecarbonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is PJOQLAHUCKHSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42Cl2N4O4/c1-42-27-8-4-7-26(22-27)39-23-36-31(41)32(39)11-15-37(16-12-32)19-20-43-33(25-9-10-28(34)29(35)21-25)13-17-38(18-14-33)30(40)24-5-2-3-6-24/h4,7-10,21-22,24H,2-3,5-6,11-20,23H2,1H3,(H,36,41).
What are the key properties of 8-[2-[1-(cyclopentanecarbonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
8-[2-[1-(cyclopentanecarbonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 629.63 g/mol, XLogP of 5.45, 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)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 58728161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).