bis[[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxy]-oxophosphanium

C30H36N6O5P+ — CID 175457534

IUPACbis[[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxy]-oxophosphanium
SMILESCOc1cccc2c(N3CCCC(CO[P+](=O)OCC4CCCN(c5ncnc6c(OC)cccc56)C4)C3)ncnc12
InChIInChI=1S/C30H36N6O5P/c1-38-25-11-3-9-23-27(25)31-19-33-29(23)35-13-5-7-21(15-35)17-40-42(37)41-18-22-8-6-14-36(16-22)30-24-10-4-12-26(39-2)28(24)32-20-34-30/h3-4,9-12,19-22H,5-8,13-18H2,1-2H3/q+1
InChIKeyJYBDNPXADURXMN-UHFFFAOYSA-N
MW591.63 g/mol
LogP5.41
Rot. Bonds10

About bis[[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxy]-oxophosphanium

bis[[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxy]-oxophosphanium (PubChem CID 175457534) has the molecular formula C30H36N6O5P+ and a molecular weight of 591.63 g/mol. Its IUPAC name is bis[[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxy]-oxophosphanium
PubChem CID175457534
Molecular FormulaC30H36N6O5P+
Molecular Weight591.63 g/mol
Exact Mass591.25
IUPAC Namebis[[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxy]-oxophosphanium
SMILESCOc1cccc2c(N3CCCC(CO[P+](=O)OCC4CCCN(c5ncnc6c(OC)cccc56)C4)C3)ncnc12
InChIInChI=1S/C30H36N6O5P/c1-38-25-11-3-9-23-27(25)31-19-33-29(23)35-13-5-7-21(15-35)17-40-42(37)41-18-22-8-6-14-36(16-22)30-24-10-4-12-26(39-2)28(24)32-20-34-30/h3-4,9-12,19-22H,5-8,13-18H2,1-2H3/q+1
InChIKeyJYBDNPXADURXMN-UHFFFAOYSA-N
XLogP5.41
TPSA112.03 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxy]-oxophosphanium?
The IUPAC name of bis[[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxy]-oxophosphanium (CID 175457534) is bis[[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxy]-oxophosphanium.
What is the SMILES notation for bis[[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxy]-oxophosphanium?
The canonical SMILES for bis[[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxy]-oxophosphanium is COc1cccc2c(N3CCCC(CO[P+](=O)OCC4CCCN(c5ncnc6c(OC)cccc56)C4)C3)ncnc12.
What is the InChIKey of bis[[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxy]-oxophosphanium?
The InChIKey is JYBDNPXADURXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O5P/c1-38-25-11-3-9-23-27(25)31-19-33-29(23)35-13-5-7-21(15-35)17-40-42(37)41-18-22-8-6-14-36(16-22)30-24-10-4-12-26(39-2)28(24)32-20-34-30/h3-4,9-12,19-22H,5-8,13-18H2,1-2H3/q+1.
What are the key properties of bis[[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxy]-oxophosphanium?
bis[[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxy]-oxophosphanium has a molecular weight of 591.63 g/mol, XLogP of 5.41, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxy]-oxophosphanium is sourced from PubChem (CID 175457534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).