[(3S)-1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxymethylphosphonic acid

C16H22N3O5P — CID 166527093

IUPAC[(3S)-1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxymethylphosphonic acid
SMILESCOc1cccc2c(N3CCC[C@H](COCP(=O)(O)O)C3)ncnc12
InChIInChI=1S/C16H22N3O5P/c1-23-14-6-2-5-13-15(14)17-10-18-16(13)19-7-3-4-12(8-19)9-24-11-25(20,21)22/h2,5-6,10,12H,3-4,7-9,11H2,1H3,(H2,20,21,22)/t12-/m0/s1
InChIKeyJTXDMQBNKXVJQA-LBPRGKRZSA-N
MW367.34 g/mol
LogP2.01
Rot. Bonds6

About [(3S)-1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxymethylphosphonic acid

[(3S)-1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxymethylphosphonic acid (PubChem CID 166527093) has the molecular formula C16H22N3O5P and a molecular weight of 367.34 g/mol. Its IUPAC name is [(3S)-1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(3S)-1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxymethylphosphonic acid
PubChem CID166527093
Molecular FormulaC16H22N3O5P
Molecular Weight367.34 g/mol
Exact Mass367.13
IUPAC Name[(3S)-1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxymethylphosphonic acid
SMILESCOc1cccc2c(N3CCC[C@H](COCP(=O)(O)O)C3)ncnc12
InChIInChI=1S/C16H22N3O5P/c1-23-14-6-2-5-13-15(14)17-10-18-16(13)19-7-3-4-12(8-19)9-24-11-25(20,21)22/h2,5-6,10,12H,3-4,7-9,11H2,1H3,(H2,20,21,22)/t12-/m0/s1
InChIKeyJTXDMQBNKXVJQA-LBPRGKRZSA-N
XLogP2.01
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
2-diethoxyphosphoryl-4-[1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]butan-1-ol
CID 166527069
1-diethoxyphosphoryl-N-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]formamide
CID 166527049
1-[3-(bromomethyl)piperidin-1-yl]-5-methoxyisoquinoline
CID 106542924
4-(8-methoxyquinazolin-4-yl)thiomorpholine
CID 171802301
tert-butyl N-[2-[1-(8-methoxyquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate
CID 163275284
4-[(cyclopropylsulfonimidoyl)methyl]-1-(8-methoxyquinazolin-4-yl)piperidin-4-ol
CID 157040738
bis[1-cyano-2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethoxy]-oxophosphanium
CID 175387354
N-[[(3R)-1-(8-methoxy-3-methylquinolin-4-yl)piperidin-3-yl]methyl]butanamide
CID 124726200
ethyl 3-[2-diethoxyphosphoryl-1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]propanoate
CID 175387349
5-methoxy-6-[3-(methoxymethyl)piperidin-1-yl]-N-methylpyrimidin-4-amine
CID 106590175
7-chloro-4-[3-(ethoxymethyl)piperidin-1-yl]quinazoline
CID 86949423

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxymethylphosphonic acid?
The IUPAC name of [(3S)-1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxymethylphosphonic acid (CID 166527093) is [(3S)-1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(3S)-1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(3S)-1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxymethylphosphonic acid is COc1cccc2c(N3CCC[C@H](COCP(=O)(O)O)C3)ncnc12.
What is the InChIKey of [(3S)-1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxymethylphosphonic acid?
The InChIKey is JTXDMQBNKXVJQA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N3O5P/c1-23-14-6-2-5-13-15(14)17-10-18-16(13)19-7-3-4-12(8-19)9-24-11-25(20,21)22/h2,5-6,10,12H,3-4,7-9,11H2,1H3,(H2,20,21,22)/t12-/m0/s1.
What are the key properties of [(3S)-1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxymethylphosphonic acid?
[(3S)-1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxymethylphosphonic acid has a molecular weight of 367.34 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(8-methoxyquinazolin-4-yl)piperidin-3-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 166527093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).