N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide

C33H36N6O3 — CID 146274580

About N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide

N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide (PubChem CID 146274580) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
• PubChem CID: 146274580
• Molecular Formula: C33H36N6O3
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.28
• IUPAC Name: N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
• SMILES: CN1CCN(CC(=O)N(C)c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)N6CC7(COC7)C6)cc5)c4c3)cc2)CC1
• InChI: InChI=1S/C33H36N6O3/c1-36-11-13-38(14-12-36)18-30(40)37(2)27-9-7-23(8-10-27)26-15-28-29(17-35-31(28)34-16-26)24-3-5-25(6-4-24)32(41)39-19-33(20-39)21-42-22-33/h3-10,15-17H,11-14,18-22H2,1-2H3,(H,34,35)
• InChIKey: IYJBRPGZYMDNHT-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 85.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide?

The IUPAC name of N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide (CID 146274580) is N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide.

What is the SMILES notation for N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide?

The canonical SMILES for N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide is CN1CCN(CC(=O)N(C)c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)N6CC7(COC7)C6)cc5)c4c3)cc2)CC1.

What is the InChIKey of N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide?

The InChIKey is IYJBRPGZYMDNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O3/c1-36-11-13-38(14-12-36)18-30(40)37(2)27-9-7-23(8-10-27)26-15-28-29(17-35-31(28)34-16-26)24-3-5-25(6-4-24)32(41)39-19-33(20-39)21-42-22-33/h3-10,15-17H,11-14,18-22H2,1-2H3,(H,34,35).

What are the key properties of N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide?

N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide has a molecular weight of 564.69 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide is sourced from PubChem (CID 146274580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).