2-(4-methylphenyl)-4-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one

C29H37N3O — CID 17039082

IUPAC2-(4-methylphenyl)-4-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2C(=O)C3(CCCCC3)C(N3CCCC3)/C2=N\c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C29H37N3O/c1-20-10-12-24(13-11-20)32-27(30-25-22(3)18-21(2)19-23(25)4)26(31-16-8-9-17-31)29(28(32)33)14-6-5-7-15-29/h10-13,18-19,26H,5-9,14-17H2,1-4H3/b30-27+
InChIKeyMHQBTGSCKXEFFD-KDJFERLWSA-N
MW443.64 g/mol
LogP6.41
Rot. Bonds3

About 2-(4-methylphenyl)-4-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one

2-(4-methylphenyl)-4-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one (PubChem CID 17039082) has the molecular formula C29H37N3O and a molecular weight of 443.64 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one
PubChem CID17039082
Molecular FormulaC29H37N3O
Molecular Weight443.64 g/mol
Exact Mass443.29
IUPAC Name2-(4-methylphenyl)-4-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one
SMILESCc1ccc(N2C(=O)C3(CCCCC3)C(N3CCCC3)/C2=N\c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C29H37N3O/c1-20-10-12-24(13-11-20)32-27(30-25-22(3)18-21(2)19-23(25)4)26(31-16-8-9-17-31)29(28(32)33)14-6-5-7-15-29/h10-13,18-19,26H,5-9,14-17H2,1-4H3/b30-27+
InChIKeyMHQBTGSCKXEFFD-KDJFERLWSA-N
XLogP6.41
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 56.41
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 2-(4-methylphenyl)-4-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 2-(4-methylphenyl)-4-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one (CID 17039082) is 2-(4-methylphenyl)-4-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-(4-methylphenyl)-4-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 2-(4-methylphenyl)-4-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one is Cc1ccc(N2C(=O)C3(CCCCC3)C(N3CCCC3)/C2=N\c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of 2-(4-methylphenyl)-4-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one?
The InChIKey is MHQBTGSCKXEFFD-KDJFERLWSA-N. The full InChI is InChI=1S/C29H37N3O/c1-20-10-12-24(13-11-20)32-27(30-25-22(3)18-21(2)19-23(25)4)26(31-16-8-9-17-31)29(28(32)33)14-6-5-7-15-29/h10-13,18-19,26H,5-9,14-17H2,1-4H3/b30-27+.
What are the key properties of 2-(4-methylphenyl)-4-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one?
2-(4-methylphenyl)-4-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one has a molecular weight of 443.64 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)imino-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 17039082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).