6-bromo-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one

C17H20BrN3O2 — CID 42938979

IUPAC6-bromo-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
SMILESCC1CCCCN1C(=O)CCn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C17H20BrN3O2/c1-12-4-2-3-8-21(12)16(22)7-9-20-11-19-15-6-5-13(18)10-14(15)17(20)23/h5-6,10-12H,2-4,7-9H2,1H3
InChIKeyKCDPHGHDCTZFDD-UHFFFAOYSA-N
MW378.27 g/mol
LogP2.95
Rot. Bonds3

About 6-bromo-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one

6-bromo-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one (PubChem CID 42938979) has the molecular formula C17H20BrN3O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is 6-bromo-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
PubChem CID42938979
Molecular FormulaC17H20BrN3O2
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Name6-bromo-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
SMILESCC1CCCCN1C(=O)CCn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C17H20BrN3O2/c1-12-4-2-3-8-21(12)16(22)7-9-20-11-19-15-6-5-13(18)10-14(15)17(20)23/h5-6,10-12H,2-4,7-9H2,1H3
InChIKeyKCDPHGHDCTZFDD-UHFFFAOYSA-N
XLogP2.95
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(2S)-2-methylpiperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 95577677
3-[3-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-bromoquinazolin-4-one
CID 124702225
6-bromo-3-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 31069717
6-bromo-3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 55509282
6-bromo-3-[3-oxo-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one
CID 55618026
3-(6-bromo-4-oxoquinazolin-3-yl)-N-cyclopentyl-N-ethylpropanamide
CID 134061062
3-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-6-bromoquinazolin-4-one;hydrochloride
CID 119376047
6-bromo-3-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124620440
6-bromo-3-[3-[(3S)-3-methylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124697383
ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 36861207
tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 31122265
3-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-6-bromoquinazolin-4-one;hydrochloride
CID 119435473

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one (CID 42938979) is 6-bromo-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one is CC1CCCCN1C(=O)CCn1cnc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one?
The InChIKey is KCDPHGHDCTZFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2/c1-12-4-2-3-8-21(12)16(22)7-9-20-11-19-15-6-5-13(18)10-14(15)17(20)23/h5-6,10-12H,2-4,7-9H2,1H3.
What are the key properties of 6-bromo-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one?
6-bromo-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one has a molecular weight of 378.27 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one is sourced from PubChem (CID 42938979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).