2-(3,5-dichlorophenyl)-4-[[4-(hydroxymethyl)phenyl]methyl]-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-3-one

C25H28Cl2N2O2 — CID 71203386

IUPAC2-(3,5-dichlorophenyl)-4-[[4-(hydroxymethyl)phenyl]methyl]-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-3-one
SMILESCC(C)C1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2Cc1ccc(CO)cc1
InChIInChI=1S/C25H28Cl2N2O2/c1-16(2)19-7-9-25(10-8-19)28-23(20-11-21(26)13-22(27)12-20)24(31)29(25)14-17-3-5-18(15-30)6-4-17/h3-6,11-13,16,19,30H,7-10,14-15H2,1-2H3
InChIKeyNDHILXVMVDKMJV-UHFFFAOYSA-N
MW459.42 g/mol
LogP5.86
Rot. Bonds5

About 2-(3,5-dichlorophenyl)-4-[[4-(hydroxymethyl)phenyl]methyl]-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-3-one

2-(3,5-dichlorophenyl)-4-[[4-(hydroxymethyl)phenyl]methyl]-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-3-one (PubChem CID 71203386) has the molecular formula C25H28Cl2N2O2 and a molecular weight of 459.42 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-4-[[4-(hydroxymethyl)phenyl]methyl]-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-3-one.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-4-[[4-(hydroxymethyl)phenyl]methyl]-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-3-one
PubChem CID71203386
Molecular FormulaC25H28Cl2N2O2
Molecular Weight459.42 g/mol
Exact Mass458.15
IUPAC Name2-(3,5-dichlorophenyl)-4-[[4-(hydroxymethyl)phenyl]methyl]-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-3-one
SMILESCC(C)C1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2Cc1ccc(CO)cc1
InChIInChI=1S/C25H28Cl2N2O2/c1-16(2)19-7-9-25(10-8-19)28-23(20-11-21(26)13-22(27)12-20)24(31)29(25)14-17-3-5-18(15-30)6-4-17/h3-6,11-13,16,19,30H,7-10,14-15H2,1-2H3
InChIKeyNDHILXVMVDKMJV-UHFFFAOYSA-N
XLogP5.86
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-4-[[4-(hydroxymethyl)phenyl]methyl]-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-3-one?
The IUPAC name of 2-(3,5-dichlorophenyl)-4-[[4-(hydroxymethyl)phenyl]methyl]-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-3-one (CID 71203386) is 2-(3,5-dichlorophenyl)-4-[[4-(hydroxymethyl)phenyl]methyl]-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-3-one.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-4-[[4-(hydroxymethyl)phenyl]methyl]-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-3-one?
The canonical SMILES for 2-(3,5-dichlorophenyl)-4-[[4-(hydroxymethyl)phenyl]methyl]-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-3-one is CC(C)C1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2Cc1ccc(CO)cc1.
What is the InChIKey of 2-(3,5-dichlorophenyl)-4-[[4-(hydroxymethyl)phenyl]methyl]-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-3-one?
The InChIKey is NDHILXVMVDKMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O2/c1-16(2)19-7-9-25(10-8-19)28-23(20-11-21(26)13-22(27)12-20)24(31)29(25)14-17-3-5-18(15-30)6-4-17/h3-6,11-13,16,19,30H,7-10,14-15H2,1-2H3.
What are the key properties of 2-(3,5-dichlorophenyl)-4-[[4-(hydroxymethyl)phenyl]methyl]-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-3-one?
2-(3,5-dichlorophenyl)-4-[[4-(hydroxymethyl)phenyl]methyl]-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-3-one has a molecular weight of 459.42 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-4-[[4-(hydroxymethyl)phenyl]methyl]-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-3-one is sourced from PubChem (CID 71203386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).