1-[7-[8-cyclobutyloxy-6-ethenyl-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

C38H45N7O3 — CID 139520704

About 1-[7-[8-cyclobutyloxy-6-ethenyl-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-[8-cyclobutyloxy-6-ethenyl-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 139520704) has the molecular formula C38H45N7O3 and a molecular weight of 647.82 g/mol. Its IUPAC name is 1-[7-[8-cyclobutyloxy-6-ethenyl-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-[8-cyclobutyloxy-6-ethenyl-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: 139520704
• Molecular Formula: C38H45N7O3
• Molecular Weight: 647.82 g/mol
• Exact Mass: 647.36
• IUPAC Name: 1-[7-[8-cyclobutyloxy-6-ethenyl-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(OC5CCC5)c(-c5c(C)ccc6[nH]ncc56)c(C=C)cc34)CC2)C1
• InChI: InChI=1S/C38H45N7O3/c1-5-25-19-28-34(35(48-27-10-7-11-27)33(25)32-24(3)12-13-30-29(32)20-39-42-30)40-37(47-21-26-9-8-16-43(26)4)41-36(28)44-17-14-38(15-18-44)22-45(23-38)31(46)6-2/h5-6,12-13,19-20,26-27H,1-2,7-11,14-18,21-23H2,3-4H3,(H,39,42)/t26-/m0/s1
• InChIKey: YBABBPLDQTWJIZ-SANMLTNESA-N
• XLogP: 6.14
• TPSA: 99.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.82
LogP ≤ 5	6.14
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-[8-cyclobutyloxy-6-ethenyl-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-[8-cyclobutyloxy-6-ethenyl-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 139520704) is 1-[7-[8-cyclobutyloxy-6-ethenyl-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-[8-cyclobutyloxy-6-ethenyl-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-[8-cyclobutyloxy-6-ethenyl-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(OC5CCC5)c(-c5c(C)ccc6[nH]ncc56)c(C=C)cc34)CC2)C1.

What is the InChIKey of 1-[7-[8-cyclobutyloxy-6-ethenyl-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 YBABBPLDQTWJIZ-SANMLTNESA-N. The full InChI is InChI=1S/C38H45N7O3/c1-5-25-19-28-34(35(48-27-10-7-11-27)33(25)32-24(3)12-13-30-29(32)20-39-42-30)40-37(47-21-26-9-8-16-43(26)4)41-36(28)44-17-14-38(15-18-44)22-45(23-38)31(46)6-2/h5-6,12-13,19-20,26-27H,1-2,7-11,14-18,21-23H2,3-4H3,(H,39,42)/t26-/m0/s1.

What are the key properties of 1-[7-[8-cyclobutyloxy-6-ethenyl-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-[8-cyclobutyloxy-6-ethenyl-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 647.82 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[8-cyclobutyloxy-6-ethenyl-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 139520704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).