N-[(2R)-2-hydroxypropyl]-N-methyl-4-[5-[3-methyl-4-[(3R)-1-methylpiperidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

C31H36N4O2 — CID 146274887

About N-[(2R)-2-hydroxypropyl]-N-methyl-4-[5-[3-methyl-4-[(3R)-1-methylpiperidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

N-[(2R)-2-hydroxypropyl]-N-methyl-4-[5-[3-methyl-4-[(3R)-1-methylpiperidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 146274887) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is N-[(2R)-2-hydroxypropyl]-N-methyl-4-[5-[3-methyl-4-[(3R)-1-methylpiperidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2R)-2-hydroxypropyl]-N-methyl-4-[5-[3-methyl-4-[(3R)-1-methylpiperidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
• PubChem CID: 146274887
• Molecular Formula: C31H36N4O2
• Molecular Weight: 496.66 g/mol
• Exact Mass: 496.28
• IUPAC Name: N-[(2R)-2-hydroxypropyl]-N-methyl-4-[5-[3-methyl-4-[(3R)-1-methylpiperidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
• SMILES: Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C[C@@H](C)O)cc4)c3c2)ccc1[C@H]1CCCN(C)C1
• InChI: InChI=1S/C31H36N4O2/c1-20-14-24(11-12-27(20)25-6-5-13-34(3)19-25)26-15-28-29(17-33-30(28)32-16-26)22-7-9-23(10-8-22)31(37)35(4)18-21(2)36/h7-12,14-17,21,25,36H,5-6,13,18-19H2,1-4H3,(H,32,33)/t21-,25+/m1/s1
• InChIKey: BMESPJUPJYNTHP-BWKNWUBXSA-N
• XLogP: 5.47
• TPSA: 72.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.66
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxypropyl]-N-methyl-4-[5-[3-methyl-4-[(3R)-1-methylpiperidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?

The IUPAC name of N-[(2R)-2-hydroxypropyl]-N-methyl-4-[5-[3-methyl-4-[(3R)-1-methylpiperidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (CID 146274887) is N-[(2R)-2-hydroxypropyl]-N-methyl-4-[5-[3-methyl-4-[(3R)-1-methylpiperidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.

What is the SMILES notation for N-[(2R)-2-hydroxypropyl]-N-methyl-4-[5-[3-methyl-4-[(3R)-1-methylpiperidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?

The canonical SMILES for N-[(2R)-2-hydroxypropyl]-N-methyl-4-[5-[3-methyl-4-[(3R)-1-methylpiperidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)C[C@@H](C)O)cc4)c3c2)ccc1[C@H]1CCCN(C)C1.

What is the InChIKey of N-[(2R)-2-hydroxypropyl]-N-methyl-4-[5-[3-methyl-4-[(3R)-1-methylpiperidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?

The InChIKey is BMESPJUPJYNTHP-BWKNWUBXSA-N. The full InChI is InChI=1S/C31H36N4O2/c1-20-14-24(11-12-27(20)25-6-5-13-34(3)19-25)26-15-28-29(17-33-30(28)32-16-26)22-7-9-23(10-8-22)31(37)35(4)18-21(2)36/h7-12,14-17,21,25,36H,5-6,13,18-19H2,1-4H3,(H,32,33)/t21-,25+/m1/s1.

What are the key properties of N-[(2R)-2-hydroxypropyl]-N-methyl-4-[5-[3-methyl-4-[(3R)-1-methylpiperidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?

N-[(2R)-2-hydroxypropyl]-N-methyl-4-[5-[3-methyl-4-[(3R)-1-methylpiperidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 496.66 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-hydroxypropyl]-N-methyl-4-[5-[3-methyl-4-[(3R)-1-methylpiperidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 146274887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).