3-(3-methoxypropoxy)-4-methyl-N-[[(3S,4S)-4-(3-oxo-1H-isoindole-2-carbonyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

C29H37N3O5 — CID 68617895

IUPAC3-(3-methoxypropoxy)-4-methyl-N-[[(3S,4S)-4-(3-oxo-1H-isoindole-2-carbonyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2C(=O)N2Cc3ccccc3C2=O)C(C)C)ccc1C
InChIInChI=1S/C29H37N3O5/c1-19(2)31(27(33)21-11-10-20(3)26(14-21)37-13-7-12-36-4)18-23-15-30-16-25(23)29(35)32-17-22-8-5-6-9-24(22)28(32)34/h5-6,8-11,14,19,23,25,30H,7,12-13,15-18H2,1-4H3/t23-,25+/m0/s1
InChIKeyDWMLRFVZNGANGC-UKILVPOCSA-N
MW507.63 g/mol
LogP3.28
Rot. Bonds10

About 3-(3-methoxypropoxy)-4-methyl-N-[[(3S,4S)-4-(3-oxo-1H-isoindole-2-carbonyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

3-(3-methoxypropoxy)-4-methyl-N-[[(3S,4S)-4-(3-oxo-1H-isoindole-2-carbonyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 68617895) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is 3-(3-methoxypropoxy)-4-methyl-N-[[(3S,4S)-4-(3-oxo-1H-isoindole-2-carbonyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-(3-methoxypropoxy)-4-methyl-N-[[(3S,4S)-4-(3-oxo-1H-isoindole-2-carbonyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID68617895
Molecular FormulaC29H37N3O5
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC Name3-(3-methoxypropoxy)-4-methyl-N-[[(3S,4S)-4-(3-oxo-1H-isoindole-2-carbonyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2C(=O)N2Cc3ccccc3C2=O)C(C)C)ccc1C
InChIInChI=1S/C29H37N3O5/c1-19(2)31(27(33)21-11-10-20(3)26(14-21)37-13-7-12-36-4)18-23-15-30-16-25(23)29(35)32-17-22-8-5-6-9-24(22)28(32)34/h5-6,8-11,14,19,23,25,30H,7,12-13,15-18H2,1-4H3/t23-,25+/m0/s1
InChIKeyDWMLRFVZNGANGC-UKILVPOCSA-N
XLogP3.28
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3-methoxypropoxy)-4-methyl-N-[[(3S,4S)-4-(3-oxo-1H-isoindole-2-carbonyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide 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 3-(3-methoxypropoxy)-4-methyl-N-[[(3S,4S)-4-(3-oxo-1H-isoindole-2-carbonyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-(3-methoxypropoxy)-4-methyl-N-[[(3S,4S)-4-(3-oxo-1H-isoindole-2-carbonyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 68617895) is 3-(3-methoxypropoxy)-4-methyl-N-[[(3S,4S)-4-(3-oxo-1H-isoindole-2-carbonyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-(3-methoxypropoxy)-4-methyl-N-[[(3S,4S)-4-(3-oxo-1H-isoindole-2-carbonyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-(3-methoxypropoxy)-4-methyl-N-[[(3S,4S)-4-(3-oxo-1H-isoindole-2-carbonyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2C(=O)N2Cc3ccccc3C2=O)C(C)C)ccc1C.
What is the InChIKey of 3-(3-methoxypropoxy)-4-methyl-N-[[(3S,4S)-4-(3-oxo-1H-isoindole-2-carbonyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is DWMLRFVZNGANGC-UKILVPOCSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-19(2)31(27(33)21-11-10-20(3)26(14-21)37-13-7-12-36-4)18-23-15-30-16-25(23)29(35)32-17-22-8-5-6-9-24(22)28(32)34/h5-6,8-11,14,19,23,25,30H,7,12-13,15-18H2,1-4H3/t23-,25+/m0/s1.
What are the key properties of 3-(3-methoxypropoxy)-4-methyl-N-[[(3S,4S)-4-(3-oxo-1H-isoindole-2-carbonyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
3-(3-methoxypropoxy)-4-methyl-N-[[(3S,4S)-4-(3-oxo-1H-isoindole-2-carbonyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 507.63 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropoxy)-4-methyl-N-[[(3S,4S)-4-(3-oxo-1H-isoindole-2-carbonyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 68617895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).