4-(2,7-diazaspiro[3.5]nonan-7-yl)-6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazoline

C33H41N7O — CID 167040895

IUPAC4-(2,7-diazaspiro[3.5]nonan-7-yl)-6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazoline
SMILESC=Cc1cc2c(N3CCC4(CC3)CNC4)nc(C3CCN(C)CC3)nc2c(OCC)c1-c1c(C)ccc2[nH]ncc12
InChIInChI=1S/C33H41N7O/c1-5-22-17-24-29(30(41-6-2)28(22)27-21(3)7-8-26-25(27)18-35-38-26)36-31(23-9-13-39(4)14-10-23)37-32(24)40-15-11-33(12-16-40)19-34-20-33/h5,7-8,17-18,23,34H,1,6,9-16,19-20H2,2-4H3,(H,35,38)
InChIKeyBYUUBYGNQSJIDO-UHFFFAOYSA-N
MW551.74 g/mol
LogP5.52
Rot. Bonds6

About 4-(2,7-diazaspiro[3.5]nonan-7-yl)-6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazoline

4-(2,7-diazaspiro[3.5]nonan-7-yl)-6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazoline (PubChem CID 167040895) has the molecular formula C33H41N7O and a molecular weight of 551.74 g/mol. Its IUPAC name is 4-(2,7-diazaspiro[3.5]nonan-7-yl)-6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazoline.

Molecular Properties

Compound Name4-(2,7-diazaspiro[3.5]nonan-7-yl)-6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazoline
PubChem CID167040895
Molecular FormulaC33H41N7O
Molecular Weight551.74 g/mol
Exact Mass551.34
IUPAC Name4-(2,7-diazaspiro[3.5]nonan-7-yl)-6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazoline
SMILESC=Cc1cc2c(N3CCC4(CC3)CNC4)nc(C3CCN(C)CC3)nc2c(OCC)c1-c1c(C)ccc2[nH]ncc12
InChIInChI=1S/C33H41N7O/c1-5-22-17-24-29(30(41-6-2)28(22)27-21(3)7-8-26-25(27)18-35-38-26)36-31(23-9-13-39(4)14-10-23)37-32(24)40-15-11-33(12-16-40)19-34-20-33/h5,7-8,17-18,23,34H,1,6,9-16,19-20H2,2-4H3,(H,35,38)
InChIKeyBYUUBYGNQSJIDO-UHFFFAOYSA-N
XLogP5.52
TPSA82.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.74
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(2,7-diazaspiro[3.5]nonan-7-yl)-6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,7-diazaspiro[3.5]nonan-7-yl)-6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazoline?
The IUPAC name of 4-(2,7-diazaspiro[3.5]nonan-7-yl)-6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazoline (CID 167040895) is 4-(2,7-diazaspiro[3.5]nonan-7-yl)-6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazoline.
What is the SMILES notation for 4-(2,7-diazaspiro[3.5]nonan-7-yl)-6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazoline?
The canonical SMILES for 4-(2,7-diazaspiro[3.5]nonan-7-yl)-6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazoline is C=Cc1cc2c(N3CCC4(CC3)CNC4)nc(C3CCN(C)CC3)nc2c(OCC)c1-c1c(C)ccc2[nH]ncc12.
What is the InChIKey of 4-(2,7-diazaspiro[3.5]nonan-7-yl)-6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazoline?
The InChIKey is BYUUBYGNQSJIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O/c1-5-22-17-24-29(30(41-6-2)28(22)27-21(3)7-8-26-25(27)18-35-38-26)36-31(23-9-13-39(4)14-10-23)37-32(24)40-15-11-33(12-16-40)19-34-20-33/h5,7-8,17-18,23,34H,1,6,9-16,19-20H2,2-4H3,(H,35,38).
What are the key properties of 4-(2,7-diazaspiro[3.5]nonan-7-yl)-6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazoline?
4-(2,7-diazaspiro[3.5]nonan-7-yl)-6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazoline has a molecular weight of 551.74 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,7-diazaspiro[3.5]nonan-7-yl)-6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazoline is sourced from PubChem (CID 167040895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).