(5R,7S)-8-benzyl-1-cyclohexyl-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one

C27H40N4O — CID 135416312

IUPAC(5R,7S)-8-benzyl-1-cyclohexyl-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one
SMILESC[C@H]1C[C@]2(CCN1Cc1ccccc1)/C(=N/C1CCCCC1)NC(=O)N2C1CCCCC1
InChIInChI=1S/C27H40N4O/c1-21-19-27(17-18-30(21)20-22-11-5-2-6-12-22)25(28-23-13-7-3-8-14-23)29-26(32)31(27)24-15-9-4-10-16-24/h2,5-6,11-12,21,23-24H,3-4,7-10,13-20H2,1H3,(H,28,29,32)/t21-,27+/m0/s1
InChIKeyHUXKHGQQTISSEI-KDYSTLNUSA-N
MW436.64 g/mol
LogP5.50
Rot. Bonds4

About (5R,7S)-8-benzyl-1-cyclohexyl-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one

(5R,7S)-8-benzyl-1-cyclohexyl-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 135416312) has the molecular formula C27H40N4O and a molecular weight of 436.64 g/mol. Its IUPAC name is (5R,7S)-8-benzyl-1-cyclohexyl-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5R,7S)-8-benzyl-1-cyclohexyl-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID135416312
Molecular FormulaC27H40N4O
Molecular Weight436.64 g/mol
Exact Mass436.32
IUPAC Name(5R,7S)-8-benzyl-1-cyclohexyl-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one
SMILESC[C@H]1C[C@]2(CCN1Cc1ccccc1)/C(=N/C1CCCCC1)NC(=O)N2C1CCCCC1
InChIInChI=1S/C27H40N4O/c1-21-19-27(17-18-30(21)20-22-11-5-2-6-12-22)25(28-23-13-7-3-8-14-23)29-26(32)31(27)24-15-9-4-10-16-24/h2,5-6,11-12,21,23-24H,3-4,7-10,13-20H2,1H3,(H,28,29,32)/t21-,27+/m0/s1
InChIKeyHUXKHGQQTISSEI-KDYSTLNUSA-N
XLogP5.50
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(5R,7S)-8-benzyl-1-(3-fluorophenyl)-7-methyl-4-spiro[2.5]octan-6-ylimino-1,3,8-triazaspiro[4.5]decan-2-one
CID 135416370
(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 135497885
(5R,7R)-1-(3-bromophenyl)-8-(cyclobutylmethyl)-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride
CID 173018879
(5R,7S)-4-cyclobutylimino-1-(3-fluorophenyl)-7-methyl-8-[[3-[(1R,2S)-2-methylcyclopropyl]oxyphenyl]methyl]-1,3,8-triazaspiro[4.5]decan-2-one;hydrochloride
CID 173018933
4-cyclohexylimino-8-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-2-one
CID 135409198
2-[(5R,7S)-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl-dimethylsulfanium
CID 154553167
9-benzyl-4-cyclopentylimino-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one
CID 137298907
(7S)-4-cyclohexylimino-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 66790225
4-cyclohexylimino-1-phenyl-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2-thione
CID 135442869
8-benzyl-3-cyclohexyl-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;hydrochloride
CID 19814314
4-cyclohexylimino-1-(3,5-difluorophenyl)-7-[(4-methoxyphenyl)methyl]-1,3,7-triazaspiro[4.4]nonan-2-one
CID 137298994
4,11-dibenzyl-1,5,8,12-tetramethyl-1,4,8,11-tetrazacyclotetradecane
CID 101436229

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-8-benzyl-1-cyclohexyl-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of (5R,7S)-8-benzyl-1-cyclohexyl-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one (CID 135416312) is (5R,7S)-8-benzyl-1-cyclohexyl-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for (5R,7S)-8-benzyl-1-cyclohexyl-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for (5R,7S)-8-benzyl-1-cyclohexyl-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one is C[C@H]1C[C@]2(CCN1Cc1ccccc1)/C(=N/C1CCCCC1)NC(=O)N2C1CCCCC1.
What is the InChIKey of (5R,7S)-8-benzyl-1-cyclohexyl-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is HUXKHGQQTISSEI-KDYSTLNUSA-N. The full InChI is InChI=1S/C27H40N4O/c1-21-19-27(17-18-30(21)20-22-11-5-2-6-12-22)25(28-23-13-7-3-8-14-23)29-26(32)31(27)24-15-9-4-10-16-24/h2,5-6,11-12,21,23-24H,3-4,7-10,13-20H2,1H3,(H,28,29,32)/t21-,27+/m0/s1.
What are the key properties of (5R,7S)-8-benzyl-1-cyclohexyl-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one?
(5R,7S)-8-benzyl-1-cyclohexyl-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 436.64 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-8-benzyl-1-cyclohexyl-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 135416312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).