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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Related Compounds

bis[[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxy]-oxophosphanium
CID 175457534
4-(8-methoxyquinazolin-4-yl)thiomorpholine
CID 171802301
1-diethoxyphosphoryl-N-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]formamide
CID 166527049
4-[(cyclopropylsulfonimidoyl)methyl]-1-(8-methoxyquinazolin-4-yl)piperidin-4-ol
CID 157040738
[(3S)-1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxymethylphosphonic acid
CID 166527093
[1-[8-(fluoromethoxy)quinazolin-4-yl]piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane
CID 166561973
8-methoxy-4-(2-methylsulfinyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazoline
CID 157041068
4-[4-[(cyclopropylsulfonimidoyl)methyl]piperidin-1-yl]-8-methoxyquinoline-3-carbonitrile
CID 166562128
2-diethoxyphosphoryl-4-[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]butan-1-ol
CID 166527069
tert-butyl N-[2-[1-(8-methoxyquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate
CID 163275284
[1-(3-fluoro-8-methoxyquinolin-4-yl)piperidin-4-yl]methyl-imino-methyl-oxo-λ6-sulfane
CID 166561886
imino-[[1-(8-methoxyquinolin-4-yl)piperidin-4-yl]methyl]-methyl-oxo-λ6-sulfane
CID 166561846

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).