5-chloro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one

C22H24ClN3O2 — CID 11596426

IUPAC5-chloro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one
SMILESCc1nc2cccc(Cl)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C22H24ClN3O2/c1-16-24-20-7-4-6-19(23)21(20)22(27)26(16)17-8-10-18(11-9-17)28-15-5-14-25-12-2-3-13-25/h4,6-11H,2-3,5,12-15H2,1H3
InChIKeyJISOFTQQKHABJH-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.21
Rot. Bonds6

About 5-chloro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one

5-chloro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one (PubChem CID 11596426) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 5-chloro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one
PubChem CID11596426
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name5-chloro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one
SMILESCc1nc2cccc(Cl)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C22H24ClN3O2/c1-16-24-20-7-4-6-19(23)21(20)22(27)26(16)17-8-10-18(11-9-17)28-15-5-14-25-12-2-3-13-25/h4,6-11H,2-3,5,12-15H2,1H3
InChIKeyJISOFTQQKHABJH-UHFFFAOYSA-N
XLogP4.21
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Mk-0249
CID 11697697
2-Ethyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 11516387
2,5-Dimethyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 11667985
5-Fluoro-2-methyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 11675333
3-(4-[(1-Cyclobutyl-4-piperidinyl)oxy]phenyl)-5-fluoro-2-methyl-4(3H)-quinazolinone
CID 23151209
3-(4-[(1-Cyclobutyl-4-piperidinyl)oxy]phenyl)-8-fluoro-2-methyl-4(3H)-quinazolinone
CID 23151210
6-Methoxy-2-methyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 23151224
5-Chloro-3-(4-[(1-cyclobutyl-4-piperidinyl)oxy]phenyl)-2-methyl-4(3H)-quinazolinone
CID 23151229
7-Methoxy-2-methyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 23151248
8-Fluoro-2-methyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 23151331
2-Methyl-3-[4-({3-[(3S)-3-methyl-1-piperidinyl]propyl}oxy)phenyl]-4(3H)-quinazolinone
CID 24951038
5-Methoxy-2-methyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 24951193

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one?
The IUPAC name of 5-chloro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one (CID 11596426) is 5-chloro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one.
What is the SMILES notation for 5-chloro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one?
The canonical SMILES for 5-chloro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one is Cc1nc2cccc(Cl)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1.
What is the InChIKey of 5-chloro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one?
The InChIKey is JISOFTQQKHABJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-16-24-20-7-4-6-19(23)21(20)22(27)26(16)17-8-10-18(11-9-17)28-15-5-14-25-12-2-3-13-25/h4,6-11H,2-3,5,12-15H2,1H3.
What are the key properties of 5-chloro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one?
5-chloro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one has a molecular weight of 397.91 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one is sourced from PubChem (CID 11596426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).