3-(1-adamantylimino)-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one

C30H42N4O — CID 17039100

IUPAC3-(1-adamantylimino)-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one
SMILESCN1CCN(C2/C(=N/C34CC5CC(CC(C5)C3)C4)N(c3ccccc3)C(=O)C23CCCCC3)CC1
InChIInChI=1S/C30H42N4O/c1-32-12-14-33(15-13-32)26-27(31-29-19-22-16-23(20-29)18-24(17-22)21-29)34(25-8-4-2-5-9-25)28(35)30(26)10-6-3-7-11-30/h2,4-5,8-9,22-24,26H,3,6-7,10-21H2,1H3/b31-27-
InChIKeyKGZYLFWYNHSOOO-QVTSOHHYSA-N
MW474.69 g/mol
LogP4.97
Rot. Bonds3

About 3-(1-adamantylimino)-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one

3-(1-adamantylimino)-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one (PubChem CID 17039100) has the molecular formula C30H42N4O and a molecular weight of 474.69 g/mol. Its IUPAC name is 3-(1-adamantylimino)-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-(1-adamantylimino)-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one
PubChem CID17039100
Molecular FormulaC30H42N4O
Molecular Weight474.69 g/mol
Exact Mass474.34
IUPAC Name3-(1-adamantylimino)-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one
SMILESCN1CCN(C2/C(=N/C34CC5CC(CC(C5)C3)C4)N(c3ccccc3)C(=O)C23CCCCC3)CC1
InChIInChI=1S/C30H42N4O/c1-32-12-14-33(15-13-32)26-27(31-29-19-22-16-23(20-29)18-24(17-22)21-29)34(25-8-4-2-5-9-25)28(35)30(26)10-6-3-7-11-30/h2,4-5,8-9,22-24,26H,3,6-7,10-21H2,1H3/b31-27-
InChIKeyKGZYLFWYNHSOOO-QVTSOHHYSA-N
XLogP4.97
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.69
LogP ≤ 54.97
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 3-(1-adamantylimino)-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-(1-adamantylimino)-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one (CID 17039100) is 3-(1-adamantylimino)-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-(1-adamantylimino)-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-(1-adamantylimino)-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one is CN1CCN(C2/C(=N/C34CC5CC(CC(C5)C3)C4)N(c3ccccc3)C(=O)C23CCCCC3)CC1.
What is the InChIKey of 3-(1-adamantylimino)-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one?
The InChIKey is KGZYLFWYNHSOOO-QVTSOHHYSA-N. The full InChI is InChI=1S/C30H42N4O/c1-32-12-14-33(15-13-32)26-27(31-29-19-22-16-23(20-29)18-24(17-22)21-29)34(25-8-4-2-5-9-25)28(35)30(26)10-6-3-7-11-30/h2,4-5,8-9,22-24,26H,3,6-7,10-21H2,1H3/b31-27-.
What are the key properties of 3-(1-adamantylimino)-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one?
3-(1-adamantylimino)-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one has a molecular weight of 474.69 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylimino)-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 17039100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).