1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-4-methylazepan-4-ol

C33H53BrN4O2 — CID 172596496

IUPAC1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-4-methylazepan-4-ol
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCC(C)(O)CC3)c2\1
InChIInChI=1S/C33H53BrN4O2/c1-8-12-14-17-32(6,16-13-9-2)23-40-31-36-27-22-26(34)29(35-24(5)10-3)25(11-4)28(27)30(37-31)38-20-15-18-33(7,39)19-21-38/h11,22,24,39H,8-10,12-21,23H2,1-7H3/b25-11-,35-29-
InChIKeyJWVKUJVXSJHBHG-PZVUHDEXSA-N
MW617.72 g/mol
LogP8.77
Rot. Bonds13

About 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-4-methylazepan-4-ol

1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-4-methylazepan-4-ol (PubChem CID 172596496) has the molecular formula C33H53BrN4O2 and a molecular weight of 617.72 g/mol. Its IUPAC name is 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-4-methylazepan-4-ol
PubChem CID172596496
Molecular FormulaC33H53BrN4O2
Molecular Weight617.72 g/mol
Exact Mass616.34
IUPAC Name1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-4-methylazepan-4-ol
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCC(C)(O)CC3)c2\1
InChIInChI=1S/C33H53BrN4O2/c1-8-12-14-17-32(6,16-13-9-2)23-40-31-36-27-22-26(34)29(35-24(5)10-3)25(11-4)28(27)30(37-31)38-20-15-18-33(7,39)19-21-38/h11,22,24,39H,8-10,12-21,23H2,1-7H3/b25-11-,35-29-
InChIKeyJWVKUJVXSJHBHG-PZVUHDEXSA-N
XLogP8.77
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.72
LogP ≤ 58.77
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 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-4-methylazepan-4-ol with MolForge

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Launch Full Analysis

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
4-[3-(4-amino-2-butoxy-6-methyl-5H-cyclopenta[d]pyrimidin-7-yl)propyl]-1-methylpiperidin-4-ol
CID 160334841
(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
1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-3-methylazepan-3-ol
CID 172596016

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-4-methylazepan-4-ol?
The IUPAC name of 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-4-methylazepan-4-ol (CID 172596496) is 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-4-methylazepan-4-ol is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCC(C)(O)CC3)c2\1.
What is the InChIKey of 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-4-methylazepan-4-ol?
The InChIKey is JWVKUJVXSJHBHG-PZVUHDEXSA-N. The full InChI is InChI=1S/C33H53BrN4O2/c1-8-12-14-17-32(6,16-13-9-2)23-40-31-36-27-22-26(34)29(35-24(5)10-3)25(11-4)28(27)30(37-31)38-20-15-18-33(7,39)19-21-38/h11,22,24,39H,8-10,12-21,23H2,1-7H3/b25-11-,35-29-.
What are the key properties of 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-4-methylazepan-4-ol?
1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-4-methylazepan-4-ol has a molecular weight of 617.72 g/mol, XLogP of 8.77, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-4-methylazepan-4-ol is sourced from PubChem (CID 172596496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).