4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]-N-(2-oxabicyclo[2.2.0]hexan-4-yl)benzamide

C30H32N4O3 — CID 145000438

IUPAC4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]-N-(2-oxabicyclo[2.2.0]hexan-4-yl)benzamide
SMILESC[C@H](c1ccc(C(=O)NC23CCC2OC3)cc1)N1Cc2cc(-c3n[nH]c4c3CC(C)(C)C4)ccc2C1=O
InChIInChI=1S/C30H32N4O3/c1-17(18-4-6-19(7-5-18)27(35)31-30-11-10-25(30)37-16-30)34-15-21-12-20(8-9-22(21)28(34)36)26-23-13-29(2,3)14-24(23)32-33-26/h4-9,12,17,25H,10-11,13-16H2,1-3H3,(H,31,35)(H,32,33)/t17-,25?,30?/m1/s1
InChIKeyXOANXADEFZLJKJ-UWRWABGCSA-N
MW496.61 g/mol
LogP4.58
Rot. Bonds5

About 4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]-N-(2-oxabicyclo[2.2.0]hexan-4-yl)benzamide

4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]-N-(2-oxabicyclo[2.2.0]hexan-4-yl)benzamide (PubChem CID 145000438) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]-N-(2-oxabicyclo[2.2.0]hexan-4-yl)benzamide.

Molecular Properties

Compound Name4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]-N-(2-oxabicyclo[2.2.0]hexan-4-yl)benzamide
PubChem CID145000438
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]-N-(2-oxabicyclo[2.2.0]hexan-4-yl)benzamide
SMILESC[C@H](c1ccc(C(=O)NC23CCC2OC3)cc1)N1Cc2cc(-c3n[nH]c4c3CC(C)(C)C4)ccc2C1=O
InChIInChI=1S/C30H32N4O3/c1-17(18-4-6-19(7-5-18)27(35)31-30-11-10-25(30)37-16-30)34-15-21-12-20(8-9-22(21)28(34)36)26-23-13-29(2,3)14-24(23)32-33-26/h4-9,12,17,25H,10-11,13-16H2,1-3H3,(H,31,35)(H,32,33)/t17-,25?,30?/m1/s1
InChIKeyXOANXADEFZLJKJ-UWRWABGCSA-N
XLogP4.58
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]-N-(2-oxabicyclo[2.2.0]hexan-4-yl)benzamide with MolForge

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Related Compounds

4-[1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]-N-propan-2-ylbenzamide
CID 144999590
N-cyclopentyl-4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]benzamide
CID 145000099
4-[(1S)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]-2-hydroxyprop-2-enyl]-N-(1-methylcyclopropyl)benzamide
CID 145000241
tert-butyl N-[(3S)-1-[4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]benzoyl]pyrrolidin-3-yl]carbamate
CID 145000090
5-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-2-[(1R,2R)-2-(hydroxymethyl)-1-propan-2-ylcyclopropyl]-3H-isoindol-1-one
CID 145000363
acetylene;N-[(2R)-butan-2-yl]-4-[[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol
CID 145000285
4-[[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]-N-(2-fluoroethyl)benzamide
CID 144999938
N-[(2R)-butan-2-yl]-4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol
CID 145000552
5-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2,3-dihydroisoindol-1-one
CID 144999746
2-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-3H-isoindol-1-one
CID 145000391
N-cyclopropyl-4-(2-methyl-1-oxo-3H-isoindol-5-yl)benzamide
CID 155505202
3-[3-oxo-6-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162723774

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]-N-(2-oxabicyclo[2.2.0]hexan-4-yl)benzamide?
The IUPAC name of 4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]-N-(2-oxabicyclo[2.2.0]hexan-4-yl)benzamide (CID 145000438) is 4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]-N-(2-oxabicyclo[2.2.0]hexan-4-yl)benzamide.
What is the SMILES notation for 4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]-N-(2-oxabicyclo[2.2.0]hexan-4-yl)benzamide?
The canonical SMILES for 4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]-N-(2-oxabicyclo[2.2.0]hexan-4-yl)benzamide is C[C@H](c1ccc(C(=O)NC23CCC2OC3)cc1)N1Cc2cc(-c3n[nH]c4c3CC(C)(C)C4)ccc2C1=O.
What is the InChIKey of 4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]-N-(2-oxabicyclo[2.2.0]hexan-4-yl)benzamide?
The InChIKey is XOANXADEFZLJKJ-UWRWABGCSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-17(18-4-6-19(7-5-18)27(35)31-30-11-10-25(30)37-16-30)34-15-21-12-20(8-9-22(21)28(34)36)26-23-13-29(2,3)14-24(23)32-33-26/h4-9,12,17,25H,10-11,13-16H2,1-3H3,(H,31,35)(H,32,33)/t17-,25?,30?/m1/s1.
What are the key properties of 4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]-N-(2-oxabicyclo[2.2.0]hexan-4-yl)benzamide?
4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]-N-(2-oxabicyclo[2.2.0]hexan-4-yl)benzamide has a molecular weight of 496.61 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[6-(5,5-dimethyl-4,6-dihydro-1H-cyclopenta[d]pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]ethyl]-N-(2-oxabicyclo[2.2.0]hexan-4-yl)benzamide is sourced from PubChem (CID 145000438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).