N-[2-[1-(dimethylamino)propyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-(1-oxo-2,3-dihydroisoindol-4-yl)piperidin-4-yl]ethoxy]benzamide

C34H40N6O3 — CID 178055962

About N-[2-[1-(dimethylamino)propyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-(1-oxo-2,3-dihydroisoindol-4-yl)piperidin-4-yl]ethoxy]benzamide

N-[2-[1-(dimethylamino)propyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-(1-oxo-2,3-dihydroisoindol-4-yl)piperidin-4-yl]ethoxy]benzamide (PubChem CID 178055962) has the molecular formula C34H40N6O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is N-[2-[1-(dimethylamino)propyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-(1-oxo-2,3-dihydroisoindol-4-yl)piperidin-4-yl]ethoxy]benzamide.

Molecular Properties

• Compound Name: N-[2-[1-(dimethylamino)propyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-(1-oxo-2,3-dihydroisoindol-4-yl)piperidin-4-yl]ethoxy]benzamide
• PubChem CID: 178055962
• Molecular Formula: C34H40N6O3
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.32
• IUPAC Name: N-[2-[1-(dimethylamino)propyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-(1-oxo-2,3-dihydroisoindol-4-yl)piperidin-4-yl]ethoxy]benzamide
• SMILES: CCC(c1cc2cnc(NC(=O)c3ccc(OCCC4CCN(c5cccc6c5CNC6=O)CC4)cc3)cc2[nH]1)N(C)C
• InChI: InChI=1S/C34H40N6O3/c1-4-30(39(2)3)29-18-24-20-35-32(19-28(24)37-29)38-33(41)23-8-10-25(11-9-23)43-17-14-22-12-15-40(16-13-22)31-7-5-6-26-27(31)21-36-34(26)42/h5-11,18-20,22,30,37H,4,12-17,21H2,1-3H3,(H,36,42)(H,35,38,41)
• InChIKey: PWWMIAVPZIICHW-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 102.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(dimethylamino)propyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-(1-oxo-2,3-dihydroisoindol-4-yl)piperidin-4-yl]ethoxy]benzamide?

The IUPAC name of N-[2-[1-(dimethylamino)propyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-(1-oxo-2,3-dihydroisoindol-4-yl)piperidin-4-yl]ethoxy]benzamide (CID 178055962) is N-[2-[1-(dimethylamino)propyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-(1-oxo-2,3-dihydroisoindol-4-yl)piperidin-4-yl]ethoxy]benzamide.

What is the SMILES notation for N-[2-[1-(dimethylamino)propyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-(1-oxo-2,3-dihydroisoindol-4-yl)piperidin-4-yl]ethoxy]benzamide?

The canonical SMILES for N-[2-[1-(dimethylamino)propyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-(1-oxo-2,3-dihydroisoindol-4-yl)piperidin-4-yl]ethoxy]benzamide is CCC(c1cc2cnc(NC(=O)c3ccc(OCCC4CCN(c5cccc6c5CNC6=O)CC4)cc3)cc2[nH]1)N(C)C.

What is the InChIKey of N-[2-[1-(dimethylamino)propyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-(1-oxo-2,3-dihydroisoindol-4-yl)piperidin-4-yl]ethoxy]benzamide?

The InChIKey is PWWMIAVPZIICHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O3/c1-4-30(39(2)3)29-18-24-20-35-32(19-28(24)37-29)38-33(41)23-8-10-25(11-9-23)43-17-14-22-12-15-40(16-13-22)31-7-5-6-26-27(31)21-36-34(26)42/h5-11,18-20,22,30,37H,4,12-17,21H2,1-3H3,(H,36,42)(H,35,38,41).

What are the key properties of N-[2-[1-(dimethylamino)propyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-(1-oxo-2,3-dihydroisoindol-4-yl)piperidin-4-yl]ethoxy]benzamide?

N-[2-[1-(dimethylamino)propyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-(1-oxo-2,3-dihydroisoindol-4-yl)piperidin-4-yl]ethoxy]benzamide has a molecular weight of 580.73 g/mol, XLogP of 5.76, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(dimethylamino)propyl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-(1-oxo-2,3-dihydroisoindol-4-yl)piperidin-4-yl]ethoxy]benzamide is sourced from PubChem (CID 178055962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).