N-(2,4-dimethylphenyl)-2-[5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide

C27H34N4O3S — CID 3829631

IUPACN-(2,4-dimethylphenyl)-2-[5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCc1ccc(NC(=O)N2CCC3(CC2)CCN(C(=O)C2CC(=O)N(Cc4cccs4)C2)C3)c(C)c1
InChIInChI=1S/C27H34N4O3S/c1-19-5-6-23(20(2)14-19)28-26(34)29-10-7-27(8-11-29)9-12-30(18-27)25(33)21-15-24(32)31(16-21)17-22-4-3-13-35-22/h3-6,13-14,21H,7-12,15-18H2,1-2H3,(H,28,34)
InChIKeyGPGNALQDFLECTG-UHFFFAOYSA-N
MW494.66 g/mol
LogP4.26
Rot. Bonds4

About N-(2,4-dimethylphenyl)-2-[5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide

N-(2,4-dimethylphenyl)-2-[5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 3829631) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID3829631
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC NameN-(2,4-dimethylphenyl)-2-[5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCc1ccc(NC(=O)N2CCC3(CC2)CCN(C(=O)C2CC(=O)N(Cc4cccs4)C2)C3)c(C)c1
InChIInChI=1S/C27H34N4O3S/c1-19-5-6-23(20(2)14-19)28-26(34)29-10-7-27(8-11-29)9-12-30(18-27)25(33)21-15-24(32)31(16-21)17-22-4-3-13-35-22/h3-6,13-14,21H,7-12,15-18H2,1-2H3,(H,28,34)
InChIKeyGPGNALQDFLECTG-UHFFFAOYSA-N
XLogP4.26
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2,4-dimethylphenyl)-2-[5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide (CID 3829631) is N-(2,4-dimethylphenyl)-2-[5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide is Cc1ccc(NC(=O)N2CCC3(CC2)CCN(C(=O)C2CC(=O)N(Cc4cccs4)C2)C3)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is GPGNALQDFLECTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-19-5-6-23(20(2)14-19)28-26(34)29-10-7-27(8-11-29)9-12-30(18-27)25(33)21-15-24(32)31(16-21)17-22-4-3-13-35-22/h3-6,13-14,21H,7-12,15-18H2,1-2H3,(H,28,34).
What are the key properties of N-(2,4-dimethylphenyl)-2-[5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
N-(2,4-dimethylphenyl)-2-[5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 494.66 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3829631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).