4-[[6-hepta-2,4-dien-4-yl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one

C32H33N5O3 — CID 123916690

IUPAC4-[[6-hepta-2,4-dien-4-yl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one
SMILESCC=CC(=CCC)c1ccc2nc(Cn3c(=O)c4ccccc4n4nc(C)cc34)nc(OCC3CCOC3)c2c1
InChIInChI=1S/C32H33N5O3/c1-4-8-23(9-5-2)24-12-13-27-26(17-24)31(40-20-22-14-15-39-19-22)34-29(33-27)18-36-30-16-21(3)35-37(30)28-11-7-6-10-25(28)32(36)38/h4,6-13,16-17,22H,5,14-15,18-20H2,1-3H3
InChIKeyCZHXNXWGGYEAIR-UHFFFAOYSA-N
MW535.65 g/mol
LogP5.73
Rot. Bonds8

About 4-[[6-hepta-2,4-dien-4-yl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one

4-[[6-hepta-2,4-dien-4-yl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one (PubChem CID 123916690) has the molecular formula C32H33N5O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 4-[[6-hepta-2,4-dien-4-yl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one.

Molecular Properties

Compound Name4-[[6-hepta-2,4-dien-4-yl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one
PubChem CID123916690
Molecular FormulaC32H33N5O3
Molecular Weight535.65 g/mol
Exact Mass535.26
IUPAC Name4-[[6-hepta-2,4-dien-4-yl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one
SMILESCC=CC(=CCC)c1ccc2nc(Cn3c(=O)c4ccccc4n4nc(C)cc34)nc(OCC3CCOC3)c2c1
InChIInChI=1S/C32H33N5O3/c1-4-8-23(9-5-2)24-12-13-27-26(17-24)31(40-20-22-14-15-39-19-22)34-29(33-27)18-36-30-16-21(3)35-37(30)28-11-7-6-10-25(28)32(36)38/h4,6-13,16-17,22H,5,14-15,18-20H2,1-3H3
InChIKeyCZHXNXWGGYEAIR-UHFFFAOYSA-N
XLogP5.73
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[6-hepta-2,4-dien-4-yl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one with MolForge

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Related Compounds

2-[(2-Methyl-5-oxopyrazolo[1,5-a]quinazolin-4-yl)methyl]-4-(oxolan-3-ylmethoxy)quinazoline-6-carbonitrile
CID 91755007
[(2S)-4-(3-cyclohexyl-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-2-methylpiperazin-1-yl]-(2-methoxyphenyl)methanone
CID 92993073
8,9-Diphenyl-2-(2-quinolinyl)furo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 1938465
2-ethoxy-N-(1-ethyl-6-methylpyrazolo[3,4-b]quinolin-3-yl)benzamide
CID 1383218
2-ethoxy-N-(6-methyl-1-propylpyrazolo[3,4-b]quinolin-3-yl)benzamide
CID 1395744
[4-(furan-3-yl)phenyl]-(3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53482477
2-Methyl-4-[[4-(oxolan-3-yloxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one
CID 118058580
4-[[7-Bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one
CID 118058589
4-[[6-Bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one
CID 118058590
2-Methyl-4-[[4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one
CID 118058594
2-Methyl-4-[[6-methyl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one
CID 118058595
2-Methyl-4-[[4-(2-methylpropoxy)-6-(1-methylpyrazol-4-yl)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one
CID 118058694

Frequently Asked Questions

What is the IUPAC name of 4-[[6-hepta-2,4-dien-4-yl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one?
The IUPAC name of 4-[[6-hepta-2,4-dien-4-yl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one (CID 123916690) is 4-[[6-hepta-2,4-dien-4-yl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one.
What is the SMILES notation for 4-[[6-hepta-2,4-dien-4-yl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one?
The canonical SMILES for 4-[[6-hepta-2,4-dien-4-yl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one is CC=CC(=CCC)c1ccc2nc(Cn3c(=O)c4ccccc4n4nc(C)cc34)nc(OCC3CCOC3)c2c1.
What is the InChIKey of 4-[[6-hepta-2,4-dien-4-yl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one?
The InChIKey is CZHXNXWGGYEAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3/c1-4-8-23(9-5-2)24-12-13-27-26(17-24)31(40-20-22-14-15-39-19-22)34-29(33-27)18-36-30-16-21(3)35-37(30)28-11-7-6-10-25(28)32(36)38/h4,6-13,16-17,22H,5,14-15,18-20H2,1-3H3.
What are the key properties of 4-[[6-hepta-2,4-dien-4-yl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one?
4-[[6-hepta-2,4-dien-4-yl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one has a molecular weight of 535.65 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-hepta-2,4-dien-4-yl-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-2-methylpyrazolo[1,5-a]quinazolin-5-one is sourced from PubChem (CID 123916690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).