2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one

C32H44N4O4 — CID 46912518

IUPAC2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)n(CCCN3CCCC3)c(-c3cc(C)c(OCCCN4CCCC4)c(C)c3)nc2c1
InChIInChI=1S/C32H44N4O4/c1-23-19-25(20-24(2)30(23)40-18-10-16-35-13-7-8-14-35)31-33-27-21-26(38-3)22-28(39-4)29(27)32(37)36(31)17-9-15-34-11-5-6-12-34/h19-22H,5-18H2,1-4H3
InChIKeyAZSFZTWYHYCMEH-UHFFFAOYSA-N
MW548.73 g/mol
LogP5.05
Rot. Bonds12

About 2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one

2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one (PubChem CID 46912518) has the molecular formula C32H44N4O4 and a molecular weight of 548.73 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one
PubChem CID46912518
Molecular FormulaC32H44N4O4
Molecular Weight548.73 g/mol
Exact Mass548.34
IUPAC Name2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one
SMILESCOc1cc(OC)c2c(=O)n(CCCN3CCCC3)c(-c3cc(C)c(OCCCN4CCCC4)c(C)c3)nc2c1
InChIInChI=1S/C32H44N4O4/c1-23-19-25(20-24(2)30(23)40-18-10-16-35-13-7-8-14-35)31-33-27-21-26(38-3)22-28(39-4)29(27)32(37)36(31)17-9-15-34-11-5-6-12-34/h19-22H,5-18H2,1-4H3
InChIKeyAZSFZTWYHYCMEH-UHFFFAOYSA-N
XLogP5.05
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-dimethyl-4-(3-piperidin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one
CID 135144046
2-[3,5-dimethyl-4-(3-piperazin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one
CID 142378937
5-[4-(5,7-dimethoxy-4-pyrrolidin-1-ylquinazolin-2-yl)-2,6-dimethylphenoxy]-N-hydroxypentanamide
CID 162664216
2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 137133602
2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methoxyquinazoline
CID 66745885
3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]propane-1-sulfonic acid
CID 136501064
2-[4-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one
CID 135126546
2-[4-(2-ethoxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 166705083
2-[2-(3-methoxyphenyl)-4-oxo-7-(3-piperidin-1-ylpropoxy)quinazolin-3-yl]-N-propan-2-ylacetamide
CID 68522971
2-[2-(3-methoxyphenyl)-4-oxo-6-(3-piperidin-1-ylpropoxy)quinazolin-3-yl]-N-methylacetamide
CID 53316999
2-(4-methoxyphenyl)-3-[2-(2,4,6-trimethylphenoxy)ethyl]quinazolin-4-one
CID 2041529
2-[4-[2-(4-hydroxy-2-oxo-5-phenyl-1H-imidazol-3-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 136659248

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one?
The IUPAC name of 2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one (CID 46912518) is 2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one.
What is the SMILES notation for 2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one?
The canonical SMILES for 2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one is COc1cc(OC)c2c(=O)n(CCCN3CCCC3)c(-c3cc(C)c(OCCCN4CCCC4)c(C)c3)nc2c1.
What is the InChIKey of 2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one?
The InChIKey is AZSFZTWYHYCMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O4/c1-23-19-25(20-24(2)30(23)40-18-10-16-35-13-7-8-14-35)31-33-27-21-26(38-3)22-28(39-4)29(27)32(37)36(31)17-9-15-34-11-5-6-12-34/h19-22H,5-18H2,1-4H3.
What are the key properties of 2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one?
2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one has a molecular weight of 548.73 g/mol, XLogP of 5.05, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one is sourced from PubChem (CID 46912518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).