2-[(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one

C22H21BrN4O3 — CID 166195570

IUPAC2-[(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN3CCc4[nH]c5ccc(Br)cc5c4C3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C22H21BrN4O3/c1-29-19-8-14-18(9-20(19)30-2)25-21(26-22(14)28)11-27-6-5-17-15(10-27)13-7-12(23)3-4-16(13)24-17/h3-4,7-9,24H,5-6,10-11H2,1-2H3,(H,25,26,28)
InChIKeyXWUDLFOULSPFFC-UHFFFAOYSA-N
MW469.34 g/mol
LogP3.74
Rot. Bonds4

About 2-[(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 166195570) has the molecular formula C22H21BrN4O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is 2-[(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID166195570
Molecular FormulaC22H21BrN4O3
Molecular Weight469.34 g/mol
Exact Mass468.08
IUPAC Name2-[(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN3CCc4[nH]c5ccc(Br)cc5c4C3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C22H21BrN4O3/c1-29-19-8-14-18(9-20(19)30-2)25-21(26-22(14)28)11-27-6-5-17-15(10-27)13-7-12(23)3-4-16(13)24-17/h3-4,7-9,24H,5-6,10-11H2,1-2H3,(H,25,26,28)
InChIKeyXWUDLFOULSPFFC-UHFFFAOYSA-N
XLogP3.74
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethoxy-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135715079
6,7-dimethoxy-2-[(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3H-quinazolin-4-one
CID 166224088
4-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 135973687
2-[[[(1R)-1-(4-bromophenyl)propyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135964329
2-(cyclopropylmethyl)-6,7-dimethoxy-3H-quinazolin-4-one
CID 136640407
2-[[4-(2-chlorobenzoyl)piperazin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135877359
6,7-dimethoxy-2-[(2-propan-2-ylimidazol-1-yl)methyl]-3H-quinazolin-4-one
CID 137031235
5-[(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-3-methyl-1,2-oxazole
CID 77080360
6,7-dimethoxy-2-[[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136826347
(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 30858360
6,7-dimethoxy-2-[[(3S,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136703844
6-bromo-2-[(4-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71676847

Frequently Asked Questions

What is the IUPAC name of 2-[(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 166195570) is 2-[(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(CN3CCc4[nH]c5ccc(Br)cc5c4C3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is XWUDLFOULSPFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O3/c1-29-19-8-14-18(9-20(19)30-2)25-21(26-22(14)28)11-27-6-5-17-15(10-27)13-7-12(23)3-4-16(13)24-17/h3-4,7-9,24H,5-6,10-11H2,1-2H3,(H,25,26,28).
What are the key properties of 2-[(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 469.34 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 166195570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).