1-[7-[8-ethoxy-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C36H45N7O2 — CID 155244407

About 1-[7-[8-ethoxy-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

1-[7-[8-ethoxy-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 155244407) has the molecular formula C36H45N7O2 and a molecular weight of 607.80 g/mol. Its IUPAC name is 1-[7-[8-ethoxy-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[8-ethoxy-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• PubChem CID: 155244407
• Molecular Formula: C36H45N7O2
• Molecular Weight: 607.80 g/mol
• Exact Mass: 607.36
• IUPAC Name: 1-[7-[8-ethoxy-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(C4CCN(C)CC4)nc4c(OCC)c(-c5c(C)ccc6[nH]ncc56)c(CC)cc34)CC2)C1
• InChI: InChI=1S/C36H45N7O2/c1-6-24-19-26-32(33(45-8-3)31(24)30-23(4)9-10-28-27(30)20-37-40-28)38-34(25-11-15-41(5)16-12-25)39-35(26)42-17-13-36(14-18-42)21-43(22-36)29(44)7-2/h7,9-10,19-20,25H,2,6,8,11-18,21-22H2,1,3-5H3,(H,37,40)
• InChIKey: HOSCHHGDDPWSBA-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 90.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.80
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[8-ethoxy-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[8-ethoxy-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 155244407) is 1-[7-[8-ethoxy-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[7-[8-ethoxy-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[7-[8-ethoxy-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(C4CCN(C)CC4)nc4c(OCC)c(-c5c(C)ccc6[nH]ncc56)c(CC)cc34)CC2)C1.

What is the InChIKey of 1-[7-[8-ethoxy-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The InChIKey is HOSCHHGDDPWSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O2/c1-6-24-19-26-32(33(45-8-3)31(24)30-23(4)9-10-28-27(30)20-37-40-28)38-34(25-11-15-41(5)16-12-25)39-35(26)42-17-13-36(14-18-42)21-43(22-36)29(44)7-2/h7,9-10,19-20,25H,2,6,8,11-18,21-22H2,1,3-5H3,(H,37,40).

What are the key properties of 1-[7-[8-ethoxy-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

1-[7-[8-ethoxy-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 607.80 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[8-ethoxy-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 155244407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).