(5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane

C29H42BrN5O2S — CID 172596252

IUPAC(5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane
SMILESC/C=C1C(=N\C(CC)C2CC2)\C(Br)=Cc2nc(OCC34CCCN3CCC4)nc(N3CCCOCC3)c2\1.S
InChIInChI=1S/C29H40BrN5O2.H2S/c1-3-21-25-24(18-22(30)26(21)31-23(4-2)20-8-9-20)32-28(33-27(25)34-12-7-16-36-17-15-34)37-19-29-10-5-13-35(29)14-6-11-29;/h3,18,20,23H,4-17,19H2,1-2H3;1H2/b21-3-,31-26-;
InChIKeyATTUYZILEJHVBM-ABFMZCOWSA-N
MW604.66 g/mol
LogP5.61
Rot. Bonds7

About (5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane

(5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane (PubChem CID 172596252) has the molecular formula C29H42BrN5O2S and a molecular weight of 604.66 g/mol. Its IUPAC name is (5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane.

Molecular Properties

Compound Name(5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane
PubChem CID172596252
Molecular FormulaC29H42BrN5O2S
Molecular Weight604.66 g/mol
Exact Mass603.22
IUPAC Name(5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane
SMILESC/C=C1C(=N\C(CC)C2CC2)\C(Br)=Cc2nc(OCC34CCCN3CCC4)nc(N3CCCOCC3)c2\1.S
InChIInChI=1S/C29H40BrN5O2.H2S/c1-3-21-25-24(18-22(30)26(21)31-23(4-2)20-8-9-20)32-28(33-27(25)34-12-7-16-36-17-15-34)37-19-29-10-5-13-35(29)14-6-11-29;/h3,18,20,23H,4-17,19H2,1-2H3;1H2/b21-3-,31-26-;
InChIKeyATTUYZILEJHVBM-ABFMZCOWSA-N
XLogP5.61
TPSA63.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(E)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide
CID 172596274
(3R)-1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-3-methylpiperidin-3-ol;sulfane
CID 172596112
4-[(5Z)-2-(1-azabicyclo[3.2.0]heptan-5-ylmethoxy)-7-bromo-5-ethylidene-6-propan-2-yliminoquinazolin-4-yl]-6-methyl-1,4-oxazepan-6-ol;ethane
CID 172596133
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
(5Z)-7-bromo-N-butan-2-yl-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;ethane
CID 172596254
(5Z)-7-bromo-N-butan-2-yl-2-(2-butyl-2-methyloctoxy)-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane
CID 172596260
(E)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide;sulfane
CID 172596273
(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
1-[1-[[6-bromo-8,9-dimethyl-1-(1,4-oxazepan-4-yl)-8,9-dihydropyrido[3,2-f]quinazolin-3-yl]oxymethyl]cyclopropyl]-N,N-dimethylmethanamine;ethane
CID 172596466
tert-butyl 3-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;sulfane
CID 172596506
(5Z)-7-bromo-N-butan-2-yl-2-chloro-5-ethylidene-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane
CID 172596522

Frequently Asked Questions

What is the IUPAC name of (5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane?
The IUPAC name of (5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane (CID 172596252) is (5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane.
What is the SMILES notation for (5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane?
The canonical SMILES for (5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane is C/C=C1C(=N\C(CC)C2CC2)\C(Br)=Cc2nc(OCC34CCCN3CCC4)nc(N3CCCOCC3)c2\1.S.
What is the InChIKey of (5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane?
The InChIKey is ATTUYZILEJHVBM-ABFMZCOWSA-N. The full InChI is InChI=1S/C29H40BrN5O2.H2S/c1-3-21-25-24(18-22(30)26(21)31-23(4-2)20-8-9-20)32-28(33-27(25)34-12-7-16-36-17-15-34)37-19-29-10-5-13-35(29)14-6-11-29;/h3,18,20,23H,4-17,19H2,1-2H3;1H2/b21-3-,31-26-;.
What are the key properties of (5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane?
(5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane has a molecular weight of 604.66 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-7-bromo-N-(1-cyclopropylpropyl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)quinazolin-6-imine;sulfane is sourced from PubChem (CID 172596252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).