4-[5-[3,5-dimethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

C37H49N7O3 — CID 146274720

About 4-[5-[3,5-dimethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

4-[5-[3,5-dimethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide (PubChem CID 146274720) has the molecular formula C37H49N7O3 and a molecular weight of 639.85 g/mol. Its IUPAC name is 4-[5-[3,5-dimethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[5-[3,5-dimethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
• PubChem CID: 146274720
• Molecular Formula: C37H49N7O3
• Molecular Weight: 639.85 g/mol
• Exact Mass: 639.39
• IUPAC Name: 4-[5-[3,5-dimethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
• SMILES: COc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)CCN(C)C)cc4)c3c2)cc(OC)c1N1CCN(C2CCN(C)CC2)CC1
• InChI: InChI=1S/C37H49N7O3/c1-40(2)15-16-42(4)37(45)27-9-7-26(8-10-27)32-25-39-36-31(32)21-29(24-38-36)28-22-33(46-5)35(34(23-28)47-6)44-19-17-43(18-20-44)30-11-13-41(3)14-12-30/h7-10,21-25,30H,11-20H2,1-6H3,(H,38,39)
• InChIKey: QMPUZSDVBJCRGR-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 80.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.85
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3,5-dimethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?

The IUPAC name of 4-[5-[3,5-dimethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide (CID 146274720) is 4-[5-[3,5-dimethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide.

What is the SMILES notation for 4-[5-[3,5-dimethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?

The canonical SMILES for 4-[5-[3,5-dimethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide is COc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)CCN(C)C)cc4)c3c2)cc(OC)c1N1CCN(C2CCN(C)CC2)CC1.

What is the InChIKey of 4-[5-[3,5-dimethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?

The InChIKey is QMPUZSDVBJCRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N7O3/c1-40(2)15-16-42(4)37(45)27-9-7-26(8-10-27)32-25-39-36-31(32)21-29(24-38-36)28-22-33(46-5)35(34(23-28)47-6)44-19-17-43(18-20-44)30-11-13-41(3)14-12-30/h7-10,21-25,30H,11-20H2,1-6H3,(H,38,39).

What are the key properties of 4-[5-[3,5-dimethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide?

4-[5-[3,5-dimethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide has a molecular weight of 639.85 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3,5-dimethoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide is sourced from PubChem (CID 146274720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).