N-(2-hydroxy-2-methylpropyl)-N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

C32H36N4O2 — CID 170176552

About N-(2-hydroxy-2-methylpropyl)-N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

N-(2-hydroxy-2-methylpropyl)-N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 170176552) has the molecular formula C32H36N4O2 and a molecular weight of 508.67 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpropyl)-N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-(2-hydroxy-2-methylpropyl)-N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
• PubChem CID: 170176552
• Molecular Formula: C32H36N4O2
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.28
• IUPAC Name: N-(2-hydroxy-2-methylpropyl)-N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
• SMILES: CN1Cc2cc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)CC(C)(C)O)cc5)c4c3)cc3c2C(CCC3)C1
• InChI: InChI=1S/C32H36N4O2/c1-32(2,38)19-36(4)31(37)21-10-8-20(9-11-21)28-16-34-30-27(28)14-25(15-33-30)24-12-22-6-5-7-23-17-35(3)18-26(13-24)29(22)23/h8-16,23,38H,5-7,17-19H2,1-4H3,(H,33,34)
• InChIKey: QETPBDUYJRAXAF-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 72.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylpropyl)-N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?

The IUPAC name of N-(2-hydroxy-2-methylpropyl)-N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (CID 170176552) is N-(2-hydroxy-2-methylpropyl)-N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.

What is the SMILES notation for N-(2-hydroxy-2-methylpropyl)-N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?

The canonical SMILES for N-(2-hydroxy-2-methylpropyl)-N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is CN1Cc2cc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)CC(C)(C)O)cc5)c4c3)cc3c2C(CCC3)C1.

What is the InChIKey of N-(2-hydroxy-2-methylpropyl)-N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?

The InChIKey is QETPBDUYJRAXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O2/c1-32(2,38)19-36(4)31(37)21-10-8-20(9-11-21)28-16-34-30-27(28)14-25(15-33-30)24-12-22-6-5-7-23-17-35(3)18-26(13-24)29(22)23/h8-16,23,38H,5-7,17-19H2,1-4H3,(H,33,34).

What are the key properties of N-(2-hydroxy-2-methylpropyl)-N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?

N-(2-hydroxy-2-methylpropyl)-N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 508.67 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxy-2-methylpropyl)-N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 170176552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).