2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole

C32H43N5 — CID 10278518

IUPAC2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole
SMILESCN1CC2CN(c3nc4ccccc4n3C3CCN(C4(c5ccccc5)CCCCCC4)CC3)CC2C1
InChIInChI=1S/C32H43N5/c1-34-21-25-23-35(24-26(25)22-34)31-33-29-13-7-8-14-30(29)37(31)28-15-19-36(20-16-28)32(17-9-2-3-10-18-32)27-11-5-4-6-12-27/h4-8,11-14,25-26,28H,2-3,9-10,15-24H2,1H3
InChIKeyNYPDIASVCYUICJ-UHFFFAOYSA-N
MW497.73 g/mol
LogP5.92
Rot. Bonds4

About 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole

2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole (PubChem CID 10278518) has the molecular formula C32H43N5 and a molecular weight of 497.73 g/mol. Its IUPAC name is 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole.

Molecular Properties

Compound Name2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole
PubChem CID10278518
Molecular FormulaC32H43N5
Molecular Weight497.73 g/mol
Exact Mass497.35
IUPAC Name2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole
SMILESCN1CC2CN(c3nc4ccccc4n3C3CCN(C4(c5ccccc5)CCCCCC4)CC3)CC2C1
InChIInChI=1S/C32H43N5/c1-34-21-25-23-35(24-26(25)22-34)31-33-29-13-7-8-14-30(29)37(31)28-15-19-36(20-16-28)32(17-9-2-3-10-18-32)27-11-5-4-6-12-27/h4-8,11-14,25-26,28H,2-3,9-10,15-24H2,1H3
InChIKeyNYPDIASVCYUICJ-UHFFFAOYSA-N
XLogP5.92
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.73
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole?
The IUPAC name of 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole (CID 10278518) is 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole.
What is the SMILES notation for 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole?
The canonical SMILES for 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole is CN1CC2CN(c3nc4ccccc4n3C3CCN(C4(c5ccccc5)CCCCCC4)CC3)CC2C1.
What is the InChIKey of 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole?
The InChIKey is NYPDIASVCYUICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5/c1-34-21-25-23-35(24-26(25)22-34)31-33-29-13-7-8-14-30(29)37(31)28-15-19-36(20-16-28)32(17-9-2-3-10-18-32)27-11-5-4-6-12-27/h4-8,11-14,25-26,28H,2-3,9-10,15-24H2,1H3.
What are the key properties of 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole?
2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole has a molecular weight of 497.73 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1-[1-(1-phenylcycloheptyl)piperidin-4-yl]benzimidazole is sourced from PubChem (CID 10278518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).