(4S)-3-cyclohexylimino-2-phenyl-4-pyrrolidin-1-yl-2-azaspiro[4.5]decan-1-one

C25H35N3O — CID 92919063

IUPAC(4S)-3-cyclohexylimino-2-phenyl-4-pyrrolidin-1-yl-2-azaspiro[4.5]decan-1-one
SMILESO=C1N(c2ccccc2)/C(=N/C2CCCCC2)[C@@H](N2CCCC2)C12CCCCC2
InChIInChI=1S/C25H35N3O/c29-24-25(16-8-3-9-17-25)22(27-18-10-11-19-27)23(26-20-12-4-1-5-13-20)28(24)21-14-6-2-7-15-21/h2,6-7,14-15,20,22H,1,3-5,8-13,16-19H2/b26-23+/t22-/m1/s1
InChIKeyYGNWNEQAEDFGTD-NJGKLKBPSA-N
MW393.58 g/mol
LogP5.18
Rot. Bonds3

About (4S)-3-cyclohexylimino-2-phenyl-4-pyrrolidin-1-yl-2-azaspiro[4.5]decan-1-one

(4S)-3-cyclohexylimino-2-phenyl-4-pyrrolidin-1-yl-2-azaspiro[4.5]decan-1-one (PubChem CID 92919063) has the molecular formula C25H35N3O and a molecular weight of 393.58 g/mol. Its IUPAC name is (4S)-3-cyclohexylimino-2-phenyl-4-pyrrolidin-1-yl-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(4S)-3-cyclohexylimino-2-phenyl-4-pyrrolidin-1-yl-2-azaspiro[4.5]decan-1-one
PubChem CID92919063
Molecular FormulaC25H35N3O
Molecular Weight393.58 g/mol
Exact Mass393.28
IUPAC Name(4S)-3-cyclohexylimino-2-phenyl-4-pyrrolidin-1-yl-2-azaspiro[4.5]decan-1-one
SMILESO=C1N(c2ccccc2)/C(=N/C2CCCCC2)[C@@H](N2CCCC2)C12CCCCC2
InChIInChI=1S/C25H35N3O/c29-24-25(16-8-3-9-17-25)22(27-18-10-11-19-27)23(26-20-12-4-1-5-13-20)28(24)21-14-6-2-7-15-21/h2,6-7,14-15,20,22H,1,3-5,8-13,16-19H2/b26-23+/t22-/m1/s1
InChIKeyYGNWNEQAEDFGTD-NJGKLKBPSA-N
XLogP5.18
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.58
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-cyclohexylimino-2-phenyl-4-pyrrolidin-1-yl-2-azaspiro[4.5]decan-1-one?
The IUPAC name of (4S)-3-cyclohexylimino-2-phenyl-4-pyrrolidin-1-yl-2-azaspiro[4.5]decan-1-one (CID 92919063) is (4S)-3-cyclohexylimino-2-phenyl-4-pyrrolidin-1-yl-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for (4S)-3-cyclohexylimino-2-phenyl-4-pyrrolidin-1-yl-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for (4S)-3-cyclohexylimino-2-phenyl-4-pyrrolidin-1-yl-2-azaspiro[4.5]decan-1-one is O=C1N(c2ccccc2)/C(=N/C2CCCCC2)[C@@H](N2CCCC2)C12CCCCC2.
What is the InChIKey of (4S)-3-cyclohexylimino-2-phenyl-4-pyrrolidin-1-yl-2-azaspiro[4.5]decan-1-one?
The InChIKey is YGNWNEQAEDFGTD-NJGKLKBPSA-N. The full InChI is InChI=1S/C25H35N3O/c29-24-25(16-8-3-9-17-25)22(27-18-10-11-19-27)23(26-20-12-4-1-5-13-20)28(24)21-14-6-2-7-15-21/h2,6-7,14-15,20,22H,1,3-5,8-13,16-19H2/b26-23+/t22-/m1/s1.
What are the key properties of (4S)-3-cyclohexylimino-2-phenyl-4-pyrrolidin-1-yl-2-azaspiro[4.5]decan-1-one?
(4S)-3-cyclohexylimino-2-phenyl-4-pyrrolidin-1-yl-2-azaspiro[4.5]decan-1-one has a molecular weight of 393.58 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-cyclohexylimino-2-phenyl-4-pyrrolidin-1-yl-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 92919063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).