bis[1-cyano-2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethoxy]-oxophosphanium

C34H38N8O5P+ — CID 175387354

IUPACbis[1-cyano-2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethoxy]-oxophosphanium
SMILESCOc1cccc2c(N3CCC(CC(C#N)O[P+](=O)OC(C#N)CC4CCN(c5ncnc6c(OC)cccc56)CC4)CC3)ncnc12
InChIInChI=1S/C34H38N8O5P/c1-44-29-7-3-5-27-31(29)37-21-39-33(27)41-13-9-23(10-14-41)17-25(19-35)46-48(43)47-26(20-36)18-24-11-15-42(16-12-24)34-28-6-4-8-30(45-2)32(28)38-22-40-34/h3-8,21-26H,9-18H2,1-2H3/q+1
InChIKeyCJYWXKWJEQQTAP-UHFFFAOYSA-N
MW669.70 g/mol
LogP5.98
Rot. Bonds12

About bis[1-cyano-2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethoxy]-oxophosphanium

bis[1-cyano-2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethoxy]-oxophosphanium (PubChem CID 175387354) has the molecular formula C34H38N8O5P+ and a molecular weight of 669.70 g/mol. Its IUPAC name is bis[1-cyano-2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[1-cyano-2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethoxy]-oxophosphanium
PubChem CID175387354
Molecular FormulaC34H38N8O5P+
Molecular Weight669.70 g/mol
Exact Mass669.27
IUPAC Namebis[1-cyano-2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethoxy]-oxophosphanium
SMILESCOc1cccc2c(N3CCC(CC(C#N)O[P+](=O)OC(C#N)CC4CCN(c5ncnc6c(OC)cccc56)CC4)CC3)ncnc12
InChIInChI=1S/C34H38N8O5P/c1-44-29-7-3-5-27-31(29)37-21-39-33(27)41-13-9-23(10-14-41)17-25(19-35)46-48(43)47-26(20-36)18-24-11-15-42(16-12-24)34-28-6-4-8-30(45-2)32(28)38-22-40-34/h3-8,21-26H,9-18H2,1-2H3/q+1
InChIKeyCJYWXKWJEQQTAP-UHFFFAOYSA-N
XLogP5.98
TPSA159.61 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.70
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[1-cyano-2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethoxy]-oxophosphanium?
The IUPAC name of bis[1-cyano-2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethoxy]-oxophosphanium (CID 175387354) is bis[1-cyano-2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethoxy]-oxophosphanium.
What is the SMILES notation for bis[1-cyano-2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethoxy]-oxophosphanium?
The canonical SMILES for bis[1-cyano-2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethoxy]-oxophosphanium is COc1cccc2c(N3CCC(CC(C#N)O[P+](=O)OC(C#N)CC4CCN(c5ncnc6c(OC)cccc56)CC4)CC3)ncnc12.
What is the InChIKey of bis[1-cyano-2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethoxy]-oxophosphanium?
The InChIKey is CJYWXKWJEQQTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O5P/c1-44-29-7-3-5-27-31(29)37-21-39-33(27)41-13-9-23(10-14-41)17-25(19-35)46-48(43)47-26(20-36)18-24-11-15-42(16-12-24)34-28-6-4-8-30(45-2)32(28)38-22-40-34/h3-8,21-26H,9-18H2,1-2H3/q+1.
What are the key properties of bis[1-cyano-2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethoxy]-oxophosphanium?
bis[1-cyano-2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethoxy]-oxophosphanium has a molecular weight of 669.70 g/mol, XLogP of 5.98, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-cyano-2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethoxy]-oxophosphanium is sourced from PubChem (CID 175387354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).