(5R,7R)-1-(3-bromophenyl)-8-(cyclobutylmethyl)-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride

C25H36BrClN4O — CID 173018879

IUPAC(5R,7R)-1-(3-bromophenyl)-8-(cyclobutylmethyl)-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride
SMILESC[C@@H]1C[C@]2(CCN1CC1CCC1)/C(=N/C1CCCCC1)NC(=O)N2c1cccc(Br)c1.Cl
InChIInChI=1S/C25H35BrN4O.ClH/c1-18-16-25(13-14-29(18)17-19-7-5-8-19)23(27-21-10-3-2-4-11-21)28-24(31)30(25)22-12-6-9-20(26)15-22;/h6,9,12,15,18-19,21H,2-5,7-8,10-11,13-14,16-17H2,1H3,(H,27,28,31);1H/t18-,25-;/m1./s1
InChIKeyNUGZUMBEQYXWME-IISBEVRKSA-N
MW523.95 g/mol
LogP6.15
Rot. Bonds4

About (5R,7R)-1-(3-bromophenyl)-8-(cyclobutylmethyl)-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride

(5R,7R)-1-(3-bromophenyl)-8-(cyclobutylmethyl)-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride (PubChem CID 173018879) has the molecular formula C25H36BrClN4O and a molecular weight of 523.95 g/mol. Its IUPAC name is (5R,7R)-1-(3-bromophenyl)-8-(cyclobutylmethyl)-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride.

Molecular Properties

Compound Name(5R,7R)-1-(3-bromophenyl)-8-(cyclobutylmethyl)-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride
PubChem CID173018879
Molecular FormulaC25H36BrClN4O
Molecular Weight523.95 g/mol
Exact Mass522.18
IUPAC Name(5R,7R)-1-(3-bromophenyl)-8-(cyclobutylmethyl)-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride
SMILESC[C@@H]1C[C@]2(CCN1CC1CCC1)/C(=N/C1CCCCC1)NC(=O)N2c1cccc(Br)c1.Cl
InChIInChI=1S/C25H35BrN4O.ClH/c1-18-16-25(13-14-29(18)17-19-7-5-8-19)23(27-21-10-3-2-4-11-21)28-24(31)30(25)22-12-6-9-20(26)15-22;/h6,9,12,15,18-19,21H,2-5,7-8,10-11,13-14,16-17H2,1H3,(H,27,28,31);1H/t18-,25-;/m1./s1
InChIKeyNUGZUMBEQYXWME-IISBEVRKSA-N
XLogP6.15
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.95
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5R,7R)-1-(3-bromophenyl)-8-(cyclobutylmethyl)-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-1-(3-bromophenyl)-8-(cyclobutylmethyl)-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride?
The IUPAC name of (5R,7R)-1-(3-bromophenyl)-8-(cyclobutylmethyl)-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride (CID 173018879) is (5R,7R)-1-(3-bromophenyl)-8-(cyclobutylmethyl)-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride.
What is the SMILES notation for (5R,7R)-1-(3-bromophenyl)-8-(cyclobutylmethyl)-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride?
The canonical SMILES for (5R,7R)-1-(3-bromophenyl)-8-(cyclobutylmethyl)-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride is C[C@@H]1C[C@]2(CCN1CC1CCC1)/C(=N/C1CCCCC1)NC(=O)N2c1cccc(Br)c1.Cl.
What is the InChIKey of (5R,7R)-1-(3-bromophenyl)-8-(cyclobutylmethyl)-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride?
The InChIKey is NUGZUMBEQYXWME-IISBEVRKSA-N. The full InChI is InChI=1S/C25H35BrN4O.ClH/c1-18-16-25(13-14-29(18)17-19-7-5-8-19)23(27-21-10-3-2-4-11-21)28-24(31)30(25)22-12-6-9-20(26)15-22;/h6,9,12,15,18-19,21H,2-5,7-8,10-11,13-14,16-17H2,1H3,(H,27,28,31);1H/t18-,25-;/m1./s1.
What are the key properties of (5R,7R)-1-(3-bromophenyl)-8-(cyclobutylmethyl)-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride?
(5R,7R)-1-(3-bromophenyl)-8-(cyclobutylmethyl)-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride has a molecular weight of 523.95 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-1-(3-bromophenyl)-8-(cyclobutylmethyl)-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride is sourced from PubChem (CID 173018879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).