6-bromo-3-(2-butyl-2-methylheptoxy)-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline

C36H56BrN5O3 — CID 172596619

IUPAC6-bromo-3-(2-butyl-2-methylheptoxy)-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline
SMILESCCCCCC(C)(CCCC)COc1nc(N2C3CCC2CN(CC(C)OCOC)C3)c2c3c(c(Br)cc2n1)=NC(C)C(C)C=3
InChIInChI=1S/C36H56BrN5O3/c1-8-10-12-16-36(6,15-11-9-2)22-44-35-39-31-18-30(37)33-29(17-24(3)26(5)38-33)32(31)34(40-35)42-27-13-14-28(42)21-41(20-27)19-25(4)45-23-43-7/h17-18,24-28H,8-16,19-23H2,1-7H3
InChIKeyCMJCZJCLDRIWQD-UHFFFAOYSA-N
MW686.78 g/mol
LogP6.65
Rot. Bonds16

About 6-bromo-3-(2-butyl-2-methylheptoxy)-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline

6-bromo-3-(2-butyl-2-methylheptoxy)-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline (PubChem CID 172596619) has the molecular formula C36H56BrN5O3 and a molecular weight of 686.78 g/mol. Its IUPAC name is 6-bromo-3-(2-butyl-2-methylheptoxy)-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline.

Molecular Properties

Compound Name6-bromo-3-(2-butyl-2-methylheptoxy)-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline
PubChem CID172596619
Molecular FormulaC36H56BrN5O3
Molecular Weight686.78 g/mol
Exact Mass685.36
IUPAC Name6-bromo-3-(2-butyl-2-methylheptoxy)-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline
SMILESCCCCCC(C)(CCCC)COc1nc(N2C3CCC2CN(CC(C)OCOC)C3)c2c3c(c(Br)cc2n1)=NC(C)C(C)C=3
InChIInChI=1S/C36H56BrN5O3/c1-8-10-12-16-36(6,15-11-9-2)22-44-35-39-31-18-30(37)33-29(17-24(3)26(5)38-33)32(31)34(40-35)42-27-13-14-28(42)21-41(20-27)19-25(4)45-23-43-7/h17-18,24-28H,8-16,19-23H2,1-7H3
InChIKeyCMJCZJCLDRIWQD-UHFFFAOYSA-N
XLogP6.65
TPSA72.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.78
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-bromo-3-(2-butyl-2-methylheptoxy)-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline 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
(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
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
(5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methyloctoxy)-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;sulfane
CID 172596103
6-Bromo-3-chloro-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline
CID 172596153
4-[6-Bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-1,4-oxazepane;sulfane
CID 172596184
1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-3-methylpyrrolidin-3-ol;sulfane
CID 172596215
1-[6-Bromo-3-(2-butyl-2-methyloctoxy)-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl]-3-methylpiperidin-3-ol;ethane
CID 172596217

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-butyl-2-methylheptoxy)-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline?
The IUPAC name of 6-bromo-3-(2-butyl-2-methylheptoxy)-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline (CID 172596619) is 6-bromo-3-(2-butyl-2-methylheptoxy)-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline.
What is the SMILES notation for 6-bromo-3-(2-butyl-2-methylheptoxy)-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline?
The canonical SMILES for 6-bromo-3-(2-butyl-2-methylheptoxy)-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline is CCCCCC(C)(CCCC)COc1nc(N2C3CCC2CN(CC(C)OCOC)C3)c2c3c(c(Br)cc2n1)=NC(C)C(C)C=3.
What is the InChIKey of 6-bromo-3-(2-butyl-2-methylheptoxy)-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline?
The InChIKey is CMJCZJCLDRIWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56BrN5O3/c1-8-10-12-16-36(6,15-11-9-2)22-44-35-39-31-18-30(37)33-29(17-24(3)26(5)38-33)32(31)34(40-35)42-27-13-14-28(42)21-41(20-27)19-25(4)45-23-43-7/h17-18,24-28H,8-16,19-23H2,1-7H3.
What are the key properties of 6-bromo-3-(2-butyl-2-methylheptoxy)-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline?
6-bromo-3-(2-butyl-2-methylheptoxy)-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline has a molecular weight of 686.78 g/mol, XLogP of 6.65, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-butyl-2-methylheptoxy)-1-[3-[2-(methoxymethoxy)propyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazoline is sourced from PubChem (CID 172596619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).