1-[7-[6-ethenyl-8-(2-hydroxy-2-methylpropoxy)-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

C38H47N7O3 — CID 155244471

IUPAC1-[7-[6-ethenyl-8-(2-hydroxy-2-methylpropoxy)-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
SMILESC=CC(=O)N1CC2(CCN(c3nc(C4CCN(C)CC4)nc4c(OCC(C)(C)O)c(-c5c(C)ccc6[nH]ncc56)c(C=C)cc34)CC2)C1
InChIInChI=1S/C38H47N7O3/c1-7-25-19-27-33(34(48-23-37(4,5)47)32(25)31-24(3)9-10-29-28(31)20-39-42-29)40-35(26-11-15-43(6)16-12-26)41-36(27)44-17-13-38(14-18-44)21-45(22-38)30(46)8-2/h7-10,19-20,26,47H,1-2,11-18,21-23H2,3-6H3,(H,39,42)
InChIKeyILRCAQYJNDFOEV-UHFFFAOYSA-N
MW649.84 g/mol
LogP5.70
Rot. Bonds8

About 1-[7-[6-ethenyl-8-(2-hydroxy-2-methylpropoxy)-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-[6-ethenyl-8-(2-hydroxy-2-methylpropoxy)-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 155244471) has the molecular formula C38H47N7O3 and a molecular weight of 649.84 g/mol. Its IUPAC name is 1-[7-[6-ethenyl-8-(2-hydroxy-2-methylpropoxy)-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 Name1-[7-[6-ethenyl-8-(2-hydroxy-2-methylpropoxy)-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 CID155244471
Molecular FormulaC38H47N7O3
Molecular Weight649.84 g/mol
Exact Mass649.37
IUPAC Name1-[7-[6-ethenyl-8-(2-hydroxy-2-methylpropoxy)-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
SMILESC=CC(=O)N1CC2(CCN(c3nc(C4CCN(C)CC4)nc4c(OCC(C)(C)O)c(-c5c(C)ccc6[nH]ncc56)c(C=C)cc34)CC2)C1
InChIInChI=1S/C38H47N7O3/c1-7-25-19-27-33(34(48-23-37(4,5)47)32(25)31-24(3)9-10-29-28(31)20-39-42-29)40-35(26-11-15-43(6)16-12-26)41-36(27)44-17-13-38(14-18-44)21-45(22-38)30(46)8-2/h7-10,19-20,26,47H,1-2,11-18,21-23H2,3-6H3,(H,39,42)
InChIKeyILRCAQYJNDFOEV-UHFFFAOYSA-N
XLogP5.70
TPSA110.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.84
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[7-[6-ethenyl-8-(2-hydroxy-2-methylpropoxy)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-ethenyl-8-(2-hydroxy-2-methylpropoxy)-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-[6-ethenyl-8-(2-hydroxy-2-methylpropoxy)-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 155244471) is 1-[7-[6-ethenyl-8-(2-hydroxy-2-methylpropoxy)-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-[6-ethenyl-8-(2-hydroxy-2-methylpropoxy)-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-[6-ethenyl-8-(2-hydroxy-2-methylpropoxy)-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)(C)O)c(-c5c(C)ccc6[nH]ncc56)c(C=C)cc34)CC2)C1.
What is the InChIKey of 1-[7-[6-ethenyl-8-(2-hydroxy-2-methylpropoxy)-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 ILRCAQYJNDFOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N7O3/c1-7-25-19-27-33(34(48-23-37(4,5)47)32(25)31-24(3)9-10-29-28(31)20-39-42-29)40-35(26-11-15-43(6)16-12-26)41-36(27)44-17-13-38(14-18-44)21-45(22-38)30(46)8-2/h7-10,19-20,26,47H,1-2,11-18,21-23H2,3-6H3,(H,39,42).
What are the key properties of 1-[7-[6-ethenyl-8-(2-hydroxy-2-methylpropoxy)-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-[6-ethenyl-8-(2-hydroxy-2-methylpropoxy)-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 649.84 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[6-ethenyl-8-(2-hydroxy-2-methylpropoxy)-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 155244471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).