(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

C37H62BrN5O2S — CID 172596103

IUPAC(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
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCCC)nc(N3C4CCC3CN(CCCOC)C4)c2\1.S
InChIInChI=1S/C37H60BrN5O2.H2S/c1-8-12-14-15-20-37(6,19-13-9-2)26-45-36-40-32-23-31(38)34(39-27(5)10-3)30(11-4)33(32)35(41-36)43-28-17-18-29(43)25-42(24-28)21-16-22-44-7;/h11,23,27-29H,8-10,12-22,24-26H2,1-7H3;1H2/b30-11-,39-34-;
InChIKeyMXVPYACDZYYAOA-ULHWFUNYSA-N
MW720.91 g/mol
LogP9.22
Rot. Bonds18

About (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

(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 (PubChem CID 172596103) has the molecular formula C37H62BrN5O2S and a molecular weight of 720.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172596103
Molecular FormulaC37H62BrN5O2S
Molecular Weight720.91 g/mol
Exact Mass719.38
IUPAC Name(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
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCCC)nc(N3C4CCC3CN(CCCOC)C4)c2\1.S
InChIInChI=1S/C37H60BrN5O2.H2S/c1-8-12-14-15-20-37(6,19-13-9-2)26-45-36-40-32-23-31(38)34(39-27(5)10-3)30(11-4)33(32)35(41-36)43-28-17-18-29(43)25-42(24-28)21-16-22-44-7;/h11,23,27-29H,8-10,12-22,24-26H2,1-7H3;1H2/b30-11-,39-34-;
InChIKeyMXVPYACDZYYAOA-ULHWFUNYSA-N
XLogP9.22
TPSA63.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.91
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 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
(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596581
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCCC)nc(N3C4CCC3CN(CCCOC)C4)c2\1.S.
What is the InChIKey of (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?
The InChIKey is MXVPYACDZYYAOA-ULHWFUNYSA-N. The full InChI is InChI=1S/C37H60BrN5O2.H2S/c1-8-12-14-15-20-37(6,19-13-9-2)26-45-36-40-32-23-31(38)34(39-27(5)10-3)30(11-4)33(32)35(41-36)43-28-17-18-29(43)25-42(24-28)21-16-22-44-7;/h11,23,27-29H,8-10,12-22,24-26H2,1-7H3;1H2/b30-11-,39-34-;.
What are the key properties of (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?
(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 has a molecular weight of 720.91 g/mol, XLogP of 9.22, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172596103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).