methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C22H20BrN3O4 — CID 112809935

IUPACmethyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)CCn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C22H20BrN3O4/c1-30-22(29)19-10-14-4-2-3-5-15(14)12-26(19)20(27)8-9-25-13-24-18-7-6-16(23)11-17(18)21(25)28/h2-7,11,13,19H,8-10,12H2,1H3
InChIKeyCOMQRSSVOJNSBR-UHFFFAOYSA-N
MW470.32 g/mol
LogP2.68
Rot. Bonds4

About methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 112809935) has the molecular formula C22H20BrN3O4 and a molecular weight of 470.32 g/mol. Its IUPAC name is methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID112809935
Molecular FormulaC22H20BrN3O4
Molecular Weight470.32 g/mol
Exact Mass469.06
IUPAC Namemethyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)CCn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C22H20BrN3O4/c1-30-22(29)19-10-14-4-2-3-5-15(14)12-26(19)20(27)8-9-25-13-24-18-7-6-16(23)11-17(18)21(25)28/h2-7,11,13,19H,8-10,12H2,1H3
InChIKeyCOMQRSSVOJNSBR-UHFFFAOYSA-N
XLogP2.68
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-bromo-3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 55509282
6-bromo-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 42938979
tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 31122265
methyl (2S,4R)-4-methoxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylate
CID 99984230
methyl (3R)-2-[2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8594728
ethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 36861207
3-[3-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-bromoquinazolin-4-one
CID 124702225
6-bromo-3-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 31111530
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-methoxyphenyl)propanamide
CID 31301273
3-(6-bromo-4-oxoquinazolin-3-yl)-N-methoxy-N-methylpropanamide
CID 51331711
6-bromo-3-[3-oxo-3-[(1S)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propyl]quinazolin-4-one
CID 51935867
methyl 1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate
CID 7886638

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 112809935) is methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1C(=O)CCn1cnc2ccc(Br)cc2c1=O.
What is the InChIKey of methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is COMQRSSVOJNSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O4/c1-30-22(29)19-10-14-4-2-3-5-15(14)12-26(19)20(27)8-9-25-13-24-18-7-6-16(23)11-17(18)21(25)28/h2-7,11,13,19H,8-10,12H2,1H3.
What are the key properties of methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 470.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 112809935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).