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

C30H41N3O — CID 17039087

IUPAC3-(1-adamantylimino)-2-phenyl-4-piperidin-1-yl-2-azaspiro[4.5]decan-1-one
SMILESO=C1N(c2ccccc2)/C(=N\C23CC4CC(CC(C4)C2)C3)C(N2CCCCC2)C12CCCCC2
InChIInChI=1S/C30H41N3O/c34-28-30(12-6-2-7-13-30)26(32-14-8-3-9-15-32)27(33(28)25-10-4-1-5-11-25)31-29-19-22-16-23(20-29)18-24(17-22)21-29/h1,4-5,10-11,22-24,26H,2-3,6-9,12-21H2/b31-27-
InChIKeyJPWALHSQSADKOO-QVTSOHHYSA-N
MW459.68 g/mol
LogP6.21
Rot. Bonds3

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

3-(1-adamantylimino)-2-phenyl-4-piperidin-1-yl-2-azaspiro[4.5]decan-1-one (PubChem CID 17039087) has the molecular formula C30H41N3O and a molecular weight of 459.68 g/mol. Its IUPAC name is 3-(1-adamantylimino)-2-phenyl-4-piperidin-1-yl-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-(1-adamantylimino)-2-phenyl-4-piperidin-1-yl-2-azaspiro[4.5]decan-1-one
PubChem CID17039087
Molecular FormulaC30H41N3O
Molecular Weight459.68 g/mol
Exact Mass459.32
IUPAC Name3-(1-adamantylimino)-2-phenyl-4-piperidin-1-yl-2-azaspiro[4.5]decan-1-one
SMILESO=C1N(c2ccccc2)/C(=N\C23CC4CC(CC(C4)C2)C3)C(N2CCCCC2)C12CCCCC2
InChIInChI=1S/C30H41N3O/c34-28-30(12-6-2-7-13-30)26(32-14-8-3-9-15-32)27(33(28)25-10-4-1-5-11-25)31-29-19-22-16-23(20-29)18-24(17-22)21-29/h1,4-5,10-11,22-24,26H,2-3,6-9,12-21H2/b31-27-
InChIKeyJPWALHSQSADKOO-QVTSOHHYSA-N
XLogP6.21
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.68
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-tert-butylimino-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one
CID 98201602
(4S)-3-tert-butylimino-2-phenyl-4-pyrrolidin-1-yl-2-azaspiro[4.5]decan-1-one
CID 98201614
2-[3-[3-(4-Fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]spiro[3,4a,5,6,7,8a-hexahydroquinazoline-8,1'-cyclopropane]-4-one
CID 89924166
(5E)-5-[(Adamantan-1-YL)imino]-3,3-dimethyl-4-(4-methylpiperazin-1-YL)-1-phenylpyrrolidin-2-one
CID 46289250
(3E)-3-(tert-butylimino)-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one
CID 17039099
(3Z)-4-(4-methylpiperazin-1-yl)-2-phenyl-3-(tricyclo[3.3.1.1~3,7~]dec-1-ylimino)-2-azaspiro[4.5]decan-1-one
CID 17039100
(3Z)-2-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)-3-(tricyclo[3.3.1.1~3,7~]dec-1-ylimino)-2-azaspiro[4.5]decan-1-one
CID 17039103
5-Tert-butylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one
CID 46289248
5-Cyclohexylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one
CID 46289249
3-(Cyclohexylimino)-2-(4-methylphenyl)-4-(4-methylpiperazino)-2-azaspiro[4.5]decan-1-one
CID 46289310
(3Z)-2-(4-Methylphenyl)-4-(4-methylpiperazin-1-YL)-3-[(2,4,6-trimethylphenyl)imino]-2-azaspiro[4.5]decan-1-one
CID 46289312
4-[[1-(Cyanoamino)-2-methyl-2-(4-phenylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide
CID 87440639

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylimino)-2-phenyl-4-piperidin-1-yl-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-(1-adamantylimino)-2-phenyl-4-piperidin-1-yl-2-azaspiro[4.5]decan-1-one (CID 17039087) is 3-(1-adamantylimino)-2-phenyl-4-piperidin-1-yl-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-(1-adamantylimino)-2-phenyl-4-piperidin-1-yl-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-(1-adamantylimino)-2-phenyl-4-piperidin-1-yl-2-azaspiro[4.5]decan-1-one is O=C1N(c2ccccc2)/C(=N\C23CC4CC(CC(C4)C2)C3)C(N2CCCCC2)C12CCCCC2.
What is the InChIKey of 3-(1-adamantylimino)-2-phenyl-4-piperidin-1-yl-2-azaspiro[4.5]decan-1-one?
The InChIKey is JPWALHSQSADKOO-QVTSOHHYSA-N. The full InChI is InChI=1S/C30H41N3O/c34-28-30(12-6-2-7-13-30)26(32-14-8-3-9-15-32)27(33(28)25-10-4-1-5-11-25)31-29-19-22-16-23(20-29)18-24(17-22)21-29/h1,4-5,10-11,22-24,26H,2-3,6-9,12-21H2/b31-27-.
What are the key properties of 3-(1-adamantylimino)-2-phenyl-4-piperidin-1-yl-2-azaspiro[4.5]decan-1-one?
3-(1-adamantylimino)-2-phenyl-4-piperidin-1-yl-2-azaspiro[4.5]decan-1-one has a molecular weight of 459.68 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylimino)-2-phenyl-4-piperidin-1-yl-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 17039087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).