(4R)-3-tert-butylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one

C25H38N4O — CID 98201599

IUPAC(4R)-3-tert-butylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2C(=O)C3(CCCCC3)[C@@H](N3CCN(C)CC3)/C2=N/C(C)(C)C)cc1
InChIInChI=1S/C25H38N4O/c1-19-9-11-20(12-10-19)29-22(26-24(2,3)4)21(28-17-15-27(5)16-18-28)25(23(29)30)13-7-6-8-14-25/h9-12,21H,6-8,13-18H2,1-5H3/b26-22-/t21-/m0/s1
InChIKeyXLETZUHTAOQDID-OUJYPELJSA-N
MW410.61 g/mol
LogP4.11
Rot. Bonds2

About (4R)-3-tert-butylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one

(4R)-3-tert-butylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one (PubChem CID 98201599) has the molecular formula C25H38N4O and a molecular weight of 410.61 g/mol. Its IUPAC name is (4R)-3-tert-butylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(4R)-3-tert-butylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one
PubChem CID98201599
Molecular FormulaC25H38N4O
Molecular Weight410.61 g/mol
Exact Mass410.30
IUPAC Name(4R)-3-tert-butylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2C(=O)C3(CCCCC3)[C@@H](N3CCN(C)CC3)/C2=N/C(C)(C)C)cc1
InChIInChI=1S/C25H38N4O/c1-19-9-11-20(12-10-19)29-22(26-24(2,3)4)21(28-17-15-27(5)16-18-28)25(23(29)30)13-7-6-8-14-25/h9-12,21H,6-8,13-18H2,1-5H3/b26-22-/t21-/m0/s1
InChIKeyXLETZUHTAOQDID-OUJYPELJSA-N
XLogP4.11
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4R)-3-tert-butylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one?
The IUPAC name of (4R)-3-tert-butylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one (CID 98201599) is (4R)-3-tert-butylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for (4R)-3-tert-butylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for (4R)-3-tert-butylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one is Cc1ccc(N2C(=O)C3(CCCCC3)[C@@H](N3CCN(C)CC3)/C2=N/C(C)(C)C)cc1.
What is the InChIKey of (4R)-3-tert-butylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one?
The InChIKey is XLETZUHTAOQDID-OUJYPELJSA-N. The full InChI is InChI=1S/C25H38N4O/c1-19-9-11-20(12-10-19)29-22(26-24(2,3)4)21(28-17-15-27(5)16-18-28)25(23(29)30)13-7-6-8-14-25/h9-12,21H,6-8,13-18H2,1-5H3/b26-22-/t21-/m0/s1.
What are the key properties of (4R)-3-tert-butylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one?
(4R)-3-tert-butylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one has a molecular weight of 410.61 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-tert-butylimino-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 98201599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).