6-bromo-3-[(2S)-2-butyl-2-methyloctoxy]-7-ethyl-1,8-dimethylpyrrolo[3,4-f]quinazoline

C27H40BrN3O — CID 172596643

IUPAC6-bromo-3-[(2S)-2-butyl-2-methyloctoxy]-7-ethyl-1,8-dimethylpyrrolo[3,4-f]quinazoline
SMILESCCCCCC[C@](C)(CCCC)COc1nc(C)c2c(cc(Br)c3c(CC)n(C)cc32)n1
InChIInChI=1S/C27H40BrN3O/c1-7-10-12-13-15-27(5,14-11-8-2)18-32-26-29-19(4)24-20-17-31(6)23(9-3)25(20)21(28)16-22(24)30-26/h16-17H,7-15,18H2,1-6H3/t27-/m0/s1
InChIKeyJOJUSFMBNWJIFA-MHZLTWQESA-N
MW502.54 g/mol
LogP8.30
Rot. Bonds12

About 6-bromo-3-[(2S)-2-butyl-2-methyloctoxy]-7-ethyl-1,8-dimethylpyrrolo[3,4-f]quinazoline

6-bromo-3-[(2S)-2-butyl-2-methyloctoxy]-7-ethyl-1,8-dimethylpyrrolo[3,4-f]quinazoline (PubChem CID 172596643) has the molecular formula C27H40BrN3O and a molecular weight of 502.54 g/mol. Its IUPAC name is 6-bromo-3-[(2S)-2-butyl-2-methyloctoxy]-7-ethyl-1,8-dimethylpyrrolo[3,4-f]quinazoline.

Molecular Properties

Compound Name6-bromo-3-[(2S)-2-butyl-2-methyloctoxy]-7-ethyl-1,8-dimethylpyrrolo[3,4-f]quinazoline
PubChem CID172596643
Molecular FormulaC27H40BrN3O
Molecular Weight502.54 g/mol
Exact Mass501.24
IUPAC Name6-bromo-3-[(2S)-2-butyl-2-methyloctoxy]-7-ethyl-1,8-dimethylpyrrolo[3,4-f]quinazoline
SMILESCCCCCC[C@](C)(CCCC)COc1nc(C)c2c(cc(Br)c3c(CC)n(C)cc32)n1
InChIInChI=1S/C27H40BrN3O/c1-7-10-12-13-15-27(5,14-11-8-2)18-32-26-29-19(4)24-20-17-31(6)23(9-3)25(20)21(28)16-22(24)30-26/h16-17H,7-15,18H2,1-6H3/t27-/m0/s1
InChIKeyJOJUSFMBNWJIFA-MHZLTWQESA-N
XLogP8.30
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methyl-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen
CID 172596345
2-methoxy-1-methyl-4-(6-methyldodecan-6-yl)imidazole
CID 146378115
5-butyl-5-methylpentadecane
CID 174700907
5-ethyl-4-methyl-2-(5-methyldodecan-5-yl)pyrimidine
CID 139524806
5-(chloromethyl)-4-methyl-2-octoxypyrimidine
CID 83184945
11-methyl-11-nonylhenicosane
CID 19690388
13-methyl-13-octylhentriacontane
CID 173152457
6,7-dibromo-2-hexylquinoxaline
CID 156775501
1-(2-butyl-2-methyloctyl)-4-methylpiperazine
CID 166898824
7-(3-chloropropyl)-7-methyltridecane
CID 135291324
1-bromo-3-methyl-2-(5-methylundecan-5-yl)benzene
CID 146636965
5-ethyl-5-methylundecane
CID 57491570

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2S)-2-butyl-2-methyloctoxy]-7-ethyl-1,8-dimethylpyrrolo[3,4-f]quinazoline?
The IUPAC name of 6-bromo-3-[(2S)-2-butyl-2-methyloctoxy]-7-ethyl-1,8-dimethylpyrrolo[3,4-f]quinazoline (CID 172596643) is 6-bromo-3-[(2S)-2-butyl-2-methyloctoxy]-7-ethyl-1,8-dimethylpyrrolo[3,4-f]quinazoline.
What is the SMILES notation for 6-bromo-3-[(2S)-2-butyl-2-methyloctoxy]-7-ethyl-1,8-dimethylpyrrolo[3,4-f]quinazoline?
The canonical SMILES for 6-bromo-3-[(2S)-2-butyl-2-methyloctoxy]-7-ethyl-1,8-dimethylpyrrolo[3,4-f]quinazoline is CCCCCC[C@](C)(CCCC)COc1nc(C)c2c(cc(Br)c3c(CC)n(C)cc32)n1.
What is the InChIKey of 6-bromo-3-[(2S)-2-butyl-2-methyloctoxy]-7-ethyl-1,8-dimethylpyrrolo[3,4-f]quinazoline?
The InChIKey is JOJUSFMBNWJIFA-MHZLTWQESA-N. The full InChI is InChI=1S/C27H40BrN3O/c1-7-10-12-13-15-27(5,14-11-8-2)18-32-26-29-19(4)24-20-17-31(6)23(9-3)25(20)21(28)16-22(24)30-26/h16-17H,7-15,18H2,1-6H3/t27-/m0/s1.
What are the key properties of 6-bromo-3-[(2S)-2-butyl-2-methyloctoxy]-7-ethyl-1,8-dimethylpyrrolo[3,4-f]quinazoline?
6-bromo-3-[(2S)-2-butyl-2-methyloctoxy]-7-ethyl-1,8-dimethylpyrrolo[3,4-f]quinazoline has a molecular weight of 502.54 g/mol, XLogP of 8.30, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(2S)-2-butyl-2-methyloctoxy]-7-ethyl-1,8-dimethylpyrrolo[3,4-f]quinazoline is sourced from PubChem (CID 172596643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).