bis[(E)-[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-ylidene]methoxy]-oxophosphanium

C34H40N6O7P+ — CID 175450879

IUPACbis[(E)-[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-ylidene]methoxy]-oxophosphanium
SMILESCOc1cc2ncnc(N3CCC/C(=C\O[P+](=O)O/C=C4\CCCN(c5ncnc6cc(OC)c(OC)cc56)CC4)CC3)c2cc1OC
InChIInChI=1S/C34H40N6O7P/c1-42-29-15-25-27(17-31(29)44-3)35-21-37-33(25)39-11-5-7-23(9-13-39)19-46-48(41)47-20-24-8-6-12-40(14-10-24)34-26-16-30(43-2)32(45-4)18-28(26)36-22-38-34/h15-22H,5-14H2,1-4H3/q+1/b23-19+,24-20+
InChIKeyWJKMLEDFIHWKSY-BLVCXSLXSA-N
MW675.70 g/mol
LogP6.75
Rot. Bonds10

About bis[(E)-[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-ylidene]methoxy]-oxophosphanium

bis[(E)-[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-ylidene]methoxy]-oxophosphanium (PubChem CID 175450879) has the molecular formula C34H40N6O7P+ and a molecular weight of 675.70 g/mol. Its IUPAC name is bis[(E)-[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-ylidene]methoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[(E)-[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-ylidene]methoxy]-oxophosphanium
PubChem CID175450879
Molecular FormulaC34H40N6O7P+
Molecular Weight675.70 g/mol
Exact Mass675.27
IUPAC Namebis[(E)-[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-ylidene]methoxy]-oxophosphanium
SMILESCOc1cc2ncnc(N3CCC/C(=C\O[P+](=O)O/C=C4\CCCN(c5ncnc6cc(OC)c(OC)cc56)CC4)CC3)c2cc1OC
InChIInChI=1S/C34H40N6O7P/c1-42-29-15-25-27(17-31(29)44-3)35-21-37-33(25)39-11-5-7-23(9-13-39)19-46-48(41)47-20-24-8-6-12-40(14-10-24)34-26-16-30(43-2)32(45-4)18-28(26)36-22-38-34/h15-22H,5-14H2,1-4H3/q+1/b23-19+,24-20+
InChIKeyWJKMLEDFIHWKSY-BLVCXSLXSA-N
XLogP6.75
TPSA130.49 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.70
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-one
CID 14738823
6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline
CID 2808928
[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methylidenevanadium
CID 22954242
4-(azetidin-1-yl)-6-ethyl-7-methoxyquinazoline
CID 176978917
7-fluoro-6-methoxy-4-pyrrolidin-1-ylquinazoline
CID 133475447
2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 156824002
4-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dimethoxyquinazoline
CID 21002947
4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 86756553
4-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6,7-dimethoxyquinazoline
CID 154582894
acetic acid;2-(6,7-dimethoxyquinazolin-4-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 143413817
2-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethylsulfamic acid;hydrochloride
CID 166071329
6,7-dimethoxy-4-[4-[methyl(sulfamoyl)amino]piperidin-1-yl]quinazoline
CID 167049154

Frequently Asked Questions

What is the IUPAC name of bis[(E)-[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-ylidene]methoxy]-oxophosphanium?
The IUPAC name of bis[(E)-[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-ylidene]methoxy]-oxophosphanium (CID 175450879) is bis[(E)-[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-ylidene]methoxy]-oxophosphanium.
What is the SMILES notation for bis[(E)-[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-ylidene]methoxy]-oxophosphanium?
The canonical SMILES for bis[(E)-[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-ylidene]methoxy]-oxophosphanium is COc1cc2ncnc(N3CCC/C(=C\O[P+](=O)O/C=C4\CCCN(c5ncnc6cc(OC)c(OC)cc56)CC4)CC3)c2cc1OC.
What is the InChIKey of bis[(E)-[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-ylidene]methoxy]-oxophosphanium?
The InChIKey is WJKMLEDFIHWKSY-BLVCXSLXSA-N. The full InChI is InChI=1S/C34H40N6O7P/c1-42-29-15-25-27(17-31(29)44-3)35-21-37-33(25)39-11-5-7-23(9-13-39)19-46-48(41)47-20-24-8-6-12-40(14-10-24)34-26-16-30(43-2)32(45-4)18-28(26)36-22-38-34/h15-22H,5-14H2,1-4H3/q+1/b23-19+,24-20+.
What are the key properties of bis[(E)-[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-ylidene]methoxy]-oxophosphanium?
bis[(E)-[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-ylidene]methoxy]-oxophosphanium has a molecular weight of 675.70 g/mol, XLogP of 6.75, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-ylidene]methoxy]-oxophosphanium is sourced from PubChem (CID 175450879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).