1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol

C32H49BrN4O2 — CID 172596218

IUPAC1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol
SMILESCCCCCCC(C)(CCCC)COc1nc(N2CCCC(C)(O)C2)c2c3c(c(Br)cc2n1)=NC(C)C(C)C=3
InChIInChI=1S/C32H49BrN4O2/c1-7-9-11-12-15-31(5,14-10-8-2)21-39-30-35-26-19-25(33)28-24(18-22(3)23(4)34-28)27(26)29(36-30)37-17-13-16-32(6,38)20-37/h18-19,22-23,38H,7-17,20-21H2,1-6H3
InChIKeyYONIZMQSARJAQD-UHFFFAOYSA-N
MW601.67 g/mol
LogP6.73
Rot. Bonds12

About 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol

1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol (PubChem CID 172596218) has the molecular formula C32H49BrN4O2 and a molecular weight of 601.67 g/mol. Its IUPAC name is 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol
PubChem CID172596218
Molecular FormulaC32H49BrN4O2
Molecular Weight601.67 g/mol
Exact Mass600.30
IUPAC Name1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol
SMILESCCCCCCC(C)(CCCC)COc1nc(N2CCCC(C)(O)C2)c2c3c(c(Br)cc2n1)=NC(C)C(C)C=3
InChIInChI=1S/C32H49BrN4O2/c1-7-9-11-12-15-31(5,14-10-8-2)21-39-30-35-26-19-25(33)28-24(18-22(3)23(4)34-28)27(26)29(36-30)37-17-13-16-32(6,38)20-37/h18-19,22-23,38H,7-17,20-21H2,1-6H3
InChIKeyYONIZMQSARJAQD-UHFFFAOYSA-N
XLogP6.73
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.67
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol with MolForge

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Related Compounds

(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine
CID 172595984
(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylquinazolin-6-imine
CID 172596164
(6R)-4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596143
4-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596276
(5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methylheptoxy)-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;sulfane
CID 172595981
tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrate
CID 172595987
(3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol
CID 172595989
(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enenitrile;sulfane
CID 172595990
1-[6-Bromo-7-ethyl-8,9-dimethyl-3-[(1-methylcyclononyl)methoxy]-8,9-dihydrobenzo[f]quinazolin-1-yl]-3-methylazepan-3-ol
CID 172596005
(Z)-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine;hydrate
CID 172596007
4-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 172596034
tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methyloctoxy)-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrate
CID 172596094

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol?
The IUPAC name of 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol (CID 172596218) is 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol.
What is the SMILES notation for 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol?
The canonical SMILES for 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol is CCCCCCC(C)(CCCC)COc1nc(N2CCCC(C)(O)C2)c2c3c(c(Br)cc2n1)=NC(C)C(C)C=3.
What is the InChIKey of 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol?
The InChIKey is YONIZMQSARJAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49BrN4O2/c1-7-9-11-12-15-31(5,14-10-8-2)21-39-30-35-26-19-25(33)28-24(18-22(3)23(4)34-28)27(26)29(36-30)37-17-13-16-32(6,38)20-37/h18-19,22-23,38H,7-17,20-21H2,1-6H3.
What are the key properties of 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol?
1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol has a molecular weight of 601.67 g/mol, XLogP of 6.73, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 172596218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).