ethyl 3-[2-diethoxyphosphoryl-1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]propanoate

C23H34N3O6P — CID 175387349

IUPACethyl 3-[2-diethoxyphosphoryl-1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]propanoate
SMILESCCOC(=O)CCC1CCN(c2ncnc3c(OC)cccc23)C(P(=O)(OCC)OCC)C1
InChIInChI=1S/C23H34N3O6P/c1-5-30-21(27)12-11-17-13-14-26(20(15-17)33(28,31-6-2)32-7-3)23-18-9-8-10-19(29-4)22(18)24-16-25-23/h8-10,16-17,20H,5-7,11-15H2,1-4H3
InChIKeyPSGALENZCJWKAJ-UHFFFAOYSA-N
MW479.51 g/mol
LogP4.79
Rot. Bonds11

About ethyl 3-[2-diethoxyphosphoryl-1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]propanoate

ethyl 3-[2-diethoxyphosphoryl-1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]propanoate (PubChem CID 175387349) has the molecular formula C23H34N3O6P and a molecular weight of 479.51 g/mol. Its IUPAC name is ethyl 3-[2-diethoxyphosphoryl-1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-diethoxyphosphoryl-1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]propanoate
PubChem CID175387349
Molecular FormulaC23H34N3O6P
Molecular Weight479.51 g/mol
Exact Mass479.22
IUPAC Nameethyl 3-[2-diethoxyphosphoryl-1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]propanoate
SMILESCCOC(=O)CCC1CCN(c2ncnc3c(OC)cccc23)C(P(=O)(OCC)OCC)C1
InChIInChI=1S/C23H34N3O6P/c1-5-30-21(27)12-11-17-13-14-26(20(15-17)33(28,31-6-2)32-7-3)23-18-9-8-10-19(29-4)22(18)24-16-25-23/h8-10,16-17,20H,5-7,11-15H2,1-4H3
InChIKeyPSGALENZCJWKAJ-UHFFFAOYSA-N
XLogP4.79
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-diethoxyphosphoryl-N-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]formamide
CID 166527049
2-diethoxyphosphoryl-4-[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]butan-1-ol
CID 166527069
[(3S)-1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxymethylphosphonic acid
CID 166527093
bis[[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxy]-oxophosphanium
CID 175457534
N-[(1S,3R)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-8-methoxyquinazolin-4-amine
CID 166527036
4-[(cyclopropylsulfonimidoyl)methyl]-1-(8-methoxyquinazolin-4-yl)piperidin-4-ol
CID 157040738
N-[4-(2-diethoxyphosphorylethyl)cyclohexyl]-8-methoxyquinazolin-4-amine
CID 166527052
4-(8-methoxyquinazolin-4-yl)thiomorpholine
CID 171802301
tert-butyl N-[2-[1-(8-methoxyquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate
CID 163275284
bis[1-cyano-2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethoxy]-oxophosphanium
CID 175387354
ethyl 1-[6-(2,6-dimethoxyphenyl)-5-nitrosopyrimidin-4-yl]piperidine-4-carboxylate
CID 89114885
(2R)-N-cyclopropyl-2-hydroxy-2-[1-(8-methylquinazolin-4-yl)piperidin-4-yl]acetamide
CID 129489930

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-diethoxyphosphoryl-1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]propanoate?
The IUPAC name of ethyl 3-[2-diethoxyphosphoryl-1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]propanoate (CID 175387349) is ethyl 3-[2-diethoxyphosphoryl-1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-diethoxyphosphoryl-1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]propanoate?
The canonical SMILES for ethyl 3-[2-diethoxyphosphoryl-1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]propanoate is CCOC(=O)CCC1CCN(c2ncnc3c(OC)cccc23)C(P(=O)(OCC)OCC)C1.
What is the InChIKey of ethyl 3-[2-diethoxyphosphoryl-1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]propanoate?
The InChIKey is PSGALENZCJWKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N3O6P/c1-5-30-21(27)12-11-17-13-14-26(20(15-17)33(28,31-6-2)32-7-3)23-18-9-8-10-19(29-4)22(18)24-16-25-23/h8-10,16-17,20H,5-7,11-15H2,1-4H3.
What are the key properties of ethyl 3-[2-diethoxyphosphoryl-1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]propanoate?
ethyl 3-[2-diethoxyphosphoryl-1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]propanoate has a molecular weight of 479.51 g/mol, XLogP of 4.79, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-diethoxyphosphoryl-1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]propanoate is sourced from PubChem (CID 175387349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).