(5Z)-7-bromo-2-chloro-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;2-methylpropane

C24H35BrClN5O — CID 172596305

IUPAC(5Z)-7-bromo-2-chloro-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;2-methylpropane
SMILESCC(C)C.[H]/N=C1\C(Br)=Cc2nc(Cl)nc(N3C4CCC3CN(CCCOC)C4)c2\C1=C\C
InChIInChI=1S/C20H25BrClN5O.C4H10/c1-3-14-17-16(9-15(21)18(14)23)24-20(22)25-19(17)27-12-5-6-13(27)11-26(10-12)7-4-8-28-2;1-4(2)3/h3,9,12-13,23H,4-8,10-11H2,1-2H3;4H,1-3H3/b14-3-,23-18-;
InChIKeyRUARFAYUDBMWJS-WDGBDDJJSA-N
MW524.94 g/mol
LogP5.65
Rot. Bonds5

About (5Z)-7-bromo-2-chloro-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;2-methylpropane

(5Z)-7-bromo-2-chloro-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;2-methylpropane (PubChem CID 172596305) has the molecular formula C24H35BrClN5O and a molecular weight of 524.94 g/mol. Its IUPAC name is (5Z)-7-bromo-2-chloro-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;2-methylpropane.

Molecular Properties

Compound Name(5Z)-7-bromo-2-chloro-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;2-methylpropane
PubChem CID172596305
Molecular FormulaC24H35BrClN5O
Molecular Weight524.94 g/mol
Exact Mass523.17
IUPAC Name(5Z)-7-bromo-2-chloro-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;2-methylpropane
SMILESCC(C)C.[H]/N=C1\C(Br)=Cc2nc(Cl)nc(N3C4CCC3CN(CCCOC)C4)c2\C1=C\C
InChIInChI=1S/C20H25BrClN5O.C4H10/c1-3-14-17-16(9-15(21)18(14)23)24-20(22)25-19(17)27-12-5-6-13(27)11-26(10-12)7-4-8-28-2;1-4(2)3/h3,9,12-13,23H,4-8,10-11H2,1-2H3;4H,1-3H3/b14-3-,23-18-;
InChIKeyRUARFAYUDBMWJS-WDGBDDJJSA-N
XLogP5.65
TPSA65.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.94
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5Z)-7-bromo-2-chloro-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;2-methylpropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-amino-3-[1-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide
CID 172596316
3-(5-Ethenyl-6-ethyl-2-methoxypyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane
CID 170572419
(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-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172596051
1-[(5Z)-7-bromo-2-chloro-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-4-methylazepan-4-ol
CID 172596055
(5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;molecular hydrogen
CID 172596092
(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
1-[8-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol
CID 172596201
(5Z)-7-bromo-2-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-ethylidenequinazolin-6-imine;ethane;2-methylbutane
CID 172596202
1-[8-(6-Bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-2-ol
CID 172596268
1-[3-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol
CID 172596332

Frequently Asked Questions

What is the IUPAC name of (5Z)-7-bromo-2-chloro-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;2-methylpropane?
The IUPAC name of (5Z)-7-bromo-2-chloro-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;2-methylpropane (CID 172596305) is (5Z)-7-bromo-2-chloro-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;2-methylpropane.
What is the SMILES notation for (5Z)-7-bromo-2-chloro-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;2-methylpropane?
The canonical SMILES for (5Z)-7-bromo-2-chloro-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;2-methylpropane is CC(C)C.[H]/N=C1\C(Br)=Cc2nc(Cl)nc(N3C4CCC3CN(CCCOC)C4)c2\C1=C\C.
What is the InChIKey of (5Z)-7-bromo-2-chloro-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;2-methylpropane?
The InChIKey is RUARFAYUDBMWJS-WDGBDDJJSA-N. The full InChI is InChI=1S/C20H25BrClN5O.C4H10/c1-3-14-17-16(9-15(21)18(14)23)24-20(22)25-19(17)27-12-5-6-13(27)11-26(10-12)7-4-8-28-2;1-4(2)3/h3,9,12-13,23H,4-8,10-11H2,1-2H3;4H,1-3H3/b14-3-,23-18-;.
What are the key properties of (5Z)-7-bromo-2-chloro-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;2-methylpropane?
(5Z)-7-bromo-2-chloro-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;2-methylpropane has a molecular weight of 524.94 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-7-bromo-2-chloro-5-ethylidene-4-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]quinazolin-6-imine;2-methylpropane is sourced from PubChem (CID 172596305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).