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

C36H43N7O3 — CID 139520961

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

1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 139520961) has the molecular formula C36H43N7O3 and a molecular weight of 621.79 g/mol. Its IUPAC name is 1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• PubChem CID: 139520961
• Molecular Formula: C36H43N7O3
• Molecular Weight: 621.79 g/mol
• Exact Mass: 621.34
• IUPAC Name: 1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(OC[C@@H]4CCCN4C)nc4c(OCC)c(-c5c(C)ccc6[nH]ncc56)c(C=C)cc34)CC2)C1
• InChI: InChI=1S/C36H43N7O3/c1-6-24-18-26-32(33(45-8-3)31(24)30-23(4)11-12-28-27(30)19-37-40-28)38-35(46-20-25-10-9-15-41(25)5)39-34(26)42-16-13-36(14-17-42)21-43(22-36)29(44)7-2/h6-7,11-12,18-19,25H,1-2,8-10,13-17,20-22H2,3-5H3,(H,37,40)/t25-/m0/s1
• InChIKey: VPAGYMAHQGOBMR-VWLOTQADSA-N
• XLogP: 5.61
• TPSA: 99.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.79
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 139520961) is 1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(OC[C@@H]4CCCN4C)nc4c(OCC)c(-c5c(C)ccc6[nH]ncc56)c(C=C)cc34)CC2)C1.

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

The InChIKey is VPAGYMAHQGOBMR-VWLOTQADSA-N. The full InChI is InChI=1S/C36H43N7O3/c1-6-24-18-26-32(33(45-8-3)31(24)30-23(4)11-12-28-27(30)19-37-40-28)38-35(46-20-25-10-9-15-41(25)5)39-34(26)42-16-13-36(14-17-42)21-43(22-36)29(44)7-2/h6-7,11-12,18-19,25H,1-2,8-10,13-17,20-22H2,3-5H3,(H,37,40)/t25-/m0/s1.

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

1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 621.79 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 139520961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).