2-[3-[(3aS)-5-(isoquinoline-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]benzamide

C26H28N4O2 — CID 173143233

IUPAC2-[3-[(3aS)-5-(isoquinoline-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]benzamide
SMILESNC(=O)c1ccccc1CCCN1CC2CN(C(=O)c3ccc4ccncc4c3)C[C@@H]2C1
InChIInChI=1S/C26H28N4O2/c27-25(31)24-6-2-1-4-19(24)5-3-11-29-14-22-16-30(17-23(22)15-29)26(32)20-8-7-18-9-10-28-13-21(18)12-20/h1-2,4,6-10,12-13,22-23H,3,5,11,14-17H2,(H2,27,31)/t22-,23?/m0/s1
InChIKeyBJVURGQCOKPUPY-NQCNTLBGSA-N
MW428.54 g/mol
LogP2.97
Rot. Bonds6

About 2-[3-[(3aS)-5-(isoquinoline-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]benzamide

2-[3-[(3aS)-5-(isoquinoline-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]benzamide (PubChem CID 173143233) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[3-[(3aS)-5-(isoquinoline-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]benzamide.

Molecular Properties

Compound Name2-[3-[(3aS)-5-(isoquinoline-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]benzamide
PubChem CID173143233
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name2-[3-[(3aS)-5-(isoquinoline-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]benzamide
SMILESNC(=O)c1ccccc1CCCN1CC2CN(C(=O)c3ccc4ccncc4c3)C[C@@H]2C1
InChIInChI=1S/C26H28N4O2/c27-25(31)24-6-2-1-4-19(24)5-3-11-29-14-22-16-30(17-23(22)15-29)26(32)20-8-7-18-9-10-28-13-21(18)12-20/h1-2,4,6-10,12-13,22-23H,3,5,11,14-17H2,(H2,27,31)/t22-,23?/m0/s1
InChIKeyBJVURGQCOKPUPY-NQCNTLBGSA-N
XLogP2.97
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3aS)-5-(isoquinoline-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]benzamide?
The IUPAC name of 2-[3-[(3aS)-5-(isoquinoline-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]benzamide (CID 173143233) is 2-[3-[(3aS)-5-(isoquinoline-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]benzamide.
What is the SMILES notation for 2-[3-[(3aS)-5-(isoquinoline-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]benzamide?
The canonical SMILES for 2-[3-[(3aS)-5-(isoquinoline-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]benzamide is NC(=O)c1ccccc1CCCN1CC2CN(C(=O)c3ccc4ccncc4c3)C[C@@H]2C1.
What is the InChIKey of 2-[3-[(3aS)-5-(isoquinoline-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]benzamide?
The InChIKey is BJVURGQCOKPUPY-NQCNTLBGSA-N. The full InChI is InChI=1S/C26H28N4O2/c27-25(31)24-6-2-1-4-19(24)5-3-11-29-14-22-16-30(17-23(22)15-29)26(32)20-8-7-18-9-10-28-13-21(18)12-20/h1-2,4,6-10,12-13,22-23H,3,5,11,14-17H2,(H2,27,31)/t22-,23?/m0/s1.
What are the key properties of 2-[3-[(3aS)-5-(isoquinoline-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]benzamide?
2-[3-[(3aS)-5-(isoquinoline-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]benzamide has a molecular weight of 428.54 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3aS)-5-(isoquinoline-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]benzamide is sourced from PubChem (CID 173143233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).