8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C34H38Cl2N4O2 — CID 15485365

IUPAC8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1CCC(CCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C34H38Cl2N4O2/c35-29-13-12-27(22-30(29)36)33(16-14-31(41)39(24-33)23-26-8-3-1-4-9-26)15-7-19-38-20-17-34(18-21-38)32(42)37-25-40(34)28-10-5-2-6-11-28/h1-6,8-13,22H,7,14-21,23-25H2,(H,37,42)
InChIKeyXSVMXTIGTBKCGV-UHFFFAOYSA-N
MW605.61 g/mol
LogP6.26
Rot. Bonds8

About 8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 15485365) has the molecular formula C34H38Cl2N4O2 and a molecular weight of 605.61 g/mol. Its IUPAC name is 8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID15485365
Molecular FormulaC34H38Cl2N4O2
Molecular Weight605.61 g/mol
Exact Mass604.24
IUPAC Name8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1CCC(CCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C34H38Cl2N4O2/c35-29-13-12-27(22-30(29)36)33(16-14-31(41)39(24-33)23-26-8-3-1-4-9-26)15-7-19-38-20-17-34(18-21-38)32(42)37-25-40(34)28-10-5-2-6-11-28/h1-6,8-13,22H,7,14-21,23-25H2,(H,37,42)
InChIKeyXSVMXTIGTBKCGV-UHFFFAOYSA-N
XLogP6.26
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.61
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 15485365) is 8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1CCC(CCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1.
What is the InChIKey of 8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is XSVMXTIGTBKCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38Cl2N4O2/c35-29-13-12-27(22-30(29)36)33(16-14-31(41)39(24-33)23-26-8-3-1-4-9-26)15-7-19-38-20-17-34(18-21-38)32(42)37-25-40(34)28-10-5-2-6-11-28/h1-6,8-13,22H,7,14-21,23-25H2,(H,37,42).
What are the key properties of 8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 605.61 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[1-benzyl-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 15485365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).