methyl 1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate

C17H18BrN3O4 — CID 7886638

IUPACmethyl 1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cn2cnc3ccc(Br)cc3c2=O)CC1
InChIInChI=1S/C17H18BrN3O4/c1-25-17(24)11-4-6-20(7-5-11)15(22)9-21-10-19-14-3-2-12(18)8-13(14)16(21)23/h2-3,8,10-11H,4-7,9H2,1H3
InChIKeyIUGPPRYCOYVKND-UHFFFAOYSA-N
MW408.25 g/mol
LogP1.57
Rot. Bonds3

About methyl 1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate

methyl 1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate (PubChem CID 7886638) has the molecular formula C17H18BrN3O4 and a molecular weight of 408.25 g/mol. Its IUPAC name is methyl 1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate
PubChem CID7886638
Molecular FormulaC17H18BrN3O4
Molecular Weight408.25 g/mol
Exact Mass407.05
IUPAC Namemethyl 1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cn2cnc3ccc(Br)cc3c2=O)CC1
InChIInChI=1S/C17H18BrN3O4/c1-25-17(24)11-4-6-20(7-5-11)15(22)9-21-10-19-14-3-2-12(18)8-13(14)16(21)23/h2-3,8,10-11H,4-7,9H2,1H3
InChIKeyIUGPPRYCOYVKND-UHFFFAOYSA-N
XLogP1.57
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-bromo-3-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 119561032
6-bromo-3-[2-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 124612752
6-bromo-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]quinazolin-4-one
CID 56519020
6-bromo-3-(2-oxo-2-piperazin-1-ylethyl)quinazolin-4-one
CID 62050317
4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55718407
6-bromo-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]quinazolin-4-one
CID 51196186
6-bromo-3-[2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 124620535
3-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-6-bromoquinazolin-4-one
CID 119378564
6-bromo-3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]quinazolin-4-one
CID 38916469
6-bromo-3-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]quinazolin-4-one
CID 46460291
2-(6-bromo-4-oxoquinazolin-3-yl)-N-cyclopropylacetamide
CID 7886546
(2S)-1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119365735

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate (CID 7886638) is methyl 1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)Cn2cnc3ccc(Br)cc3c2=O)CC1.
What is the InChIKey of methyl 1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate?
The InChIKey is IUGPPRYCOYVKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O4/c1-25-17(24)11-4-6-20(7-5-11)15(22)9-21-10-19-14-3-2-12(18)8-13(14)16(21)23/h2-3,8,10-11H,4-7,9H2,1H3.
What are the key properties of methyl 1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate?
methyl 1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate has a molecular weight of 408.25 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 7886638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).