2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylacetamide

C30H34N4O3 — CID 45174306

IUPAC2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylacetamide
SMILESCc1ccccc1C1(CC(=O)N(C)Cc2n[nH]c3c2CCCCC3)CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C30H34N4O3/c1-21-11-9-10-15-24(21)30(18-28(36)34(29(30)37)19-22-12-5-3-6-13-22)17-27(35)33(2)20-26-23-14-7-4-8-16-25(23)31-32-26/h3,5-6,9-13,15H,4,7-8,14,16-20H2,1-2H3,(H,31,32)
InChIKeyWFCAADXCIXJWBA-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.23
Rot. Bonds7

About 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylacetamide

2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylacetamide (PubChem CID 45174306) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylacetamide
PubChem CID45174306
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylacetamide
SMILESCc1ccccc1C1(CC(=O)N(C)Cc2n[nH]c3c2CCCCC3)CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C30H34N4O3/c1-21-11-9-10-15-24(21)30(18-28(36)34(29(30)37)19-22-12-5-3-6-13-22)17-27(35)33(2)20-26-23-14-7-4-8-16-25(23)31-32-26/h3,5-6,9-13,15H,4,7-8,14,16-20H2,1-2H3,(H,31,32)
InChIKeyWFCAADXCIXJWBA-UHFFFAOYSA-N
XLogP4.23
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
CID 42164731
2-[(3S)-3-(2-chlorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
CID 125157100
N-benzyl-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
CID 45168626
N-methyl-2-[(3R)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
CID 42276320
N-benzyl-2-[1-ethyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
CID 126462106
2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 45177342
2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 45197063
N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(2-phenylethyl)acetamide
CID 45201004
2-[1-ethyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
CID 45175049
4-(azepan-1-ylmethyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)benzamide
CID 135090165
2-[1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
CID 45217853
2-[1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-N-methylacetamide
CID 45201552

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylacetamide?
The IUPAC name of 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylacetamide (CID 45174306) is 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylacetamide.
What is the SMILES notation for 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylacetamide?
The canonical SMILES for 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylacetamide is Cc1ccccc1C1(CC(=O)N(C)Cc2n[nH]c3c2CCCCC3)CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylacetamide?
The InChIKey is WFCAADXCIXJWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-21-11-9-10-15-24(21)30(18-28(36)34(29(30)37)19-22-12-5-3-6-13-22)17-27(35)33(2)20-26-23-14-7-4-8-16-25(23)31-32-26/h3,5-6,9-13,15H,4,7-8,14,16-20H2,1-2H3,(H,31,32).
What are the key properties of 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylacetamide?
2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylacetamide has a molecular weight of 498.63 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methylacetamide is sourced from PubChem (CID 45174306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).