N-[3-[(3aS)-5-[2-(dimethylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide

C29H38N4O3 — CID 90742547

IUPACN-[3-[(3aS)-5-[2-(dimethylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
SMILESCN(C)c1ccccc1C(=O)N1CC2CN(CCC(NC(=O)C3CCOC3)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C29H38N4O3/c1-31(2)27-11-7-6-10-25(27)29(35)33-18-23-16-32(17-24(23)19-33)14-12-26(21-8-4-3-5-9-21)30-28(34)22-13-15-36-20-22/h3-11,22-24,26H,12-20H2,1-2H3,(H,30,34)/t22?,23-,24?,26?/m0/s1
InChIKeyMLLWSGFQNXIJRI-OXXHMJOKSA-N
MW490.65 g/mol
LogP3.04
Rot. Bonds8

About N-[3-[(3aS)-5-[2-(dimethylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide

N-[3-[(3aS)-5-[2-(dimethylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide (PubChem CID 90742547) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is N-[3-[(3aS)-5-[2-(dimethylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(3aS)-5-[2-(dimethylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
PubChem CID90742547
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC NameN-[3-[(3aS)-5-[2-(dimethylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
SMILESCN(C)c1ccccc1C(=O)N1CC2CN(CCC(NC(=O)C3CCOC3)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C29H38N4O3/c1-31(2)27-11-7-6-10-25(27)29(35)33-18-23-16-32(17-24(23)19-33)14-12-26(21-8-4-3-5-9-21)30-28(34)22-13-15-36-20-22/h3-11,22-24,26H,12-20H2,1-2H3,(H,30,34)/t22?,23-,24?,26?/m0/s1
InChIKeyMLLWSGFQNXIJRI-OXXHMJOKSA-N
XLogP3.04
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 69145912
N-[3-[(3aS)-5-(thiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 90698648
2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 69149212
N-[3-[(3aS)-5-(2,3,6-trichlorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 91270068
N-[3-[(3aS)-5-(4-cyanobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 91161605
N-[3-[(3aS)-5-(quinoxaline-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 11714218
N-[3-[(3aS)-5-(3,5-diethyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 69365036
N-[3-[(3aS)-5-(4-chloro-1-ethylpyrazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 91503671
N-[3-[(3aS)-5-[4,6-dimethyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 90934109
[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] N-(2,6-dimethylphenyl)carbamate
CID 69148678
N-[3-[(3aS)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 91565684
N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(dimethylamino)benzamide
CID 69148230

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aS)-5-[2-(dimethylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide?
The IUPAC name of N-[3-[(3aS)-5-[2-(dimethylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide (CID 90742547) is N-[3-[(3aS)-5-[2-(dimethylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide.
What is the SMILES notation for N-[3-[(3aS)-5-[2-(dimethylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide?
The canonical SMILES for N-[3-[(3aS)-5-[2-(dimethylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide is CN(C)c1ccccc1C(=O)N1CC2CN(CCC(NC(=O)C3CCOC3)c3ccccc3)C[C@H]2C1.
What is the InChIKey of N-[3-[(3aS)-5-[2-(dimethylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide?
The InChIKey is MLLWSGFQNXIJRI-OXXHMJOKSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-31(2)27-11-7-6-10-25(27)29(35)33-18-23-16-32(17-24(23)19-33)14-12-26(21-8-4-3-5-9-21)30-28(34)22-13-15-36-20-22/h3-11,22-24,26H,12-20H2,1-2H3,(H,30,34)/t22?,23-,24?,26?/m0/s1.
What are the key properties of N-[3-[(3aS)-5-[2-(dimethylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide?
N-[3-[(3aS)-5-[2-(dimethylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide has a molecular weight of 490.65 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3aS)-5-[2-(dimethylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide is sourced from PubChem (CID 90742547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).