dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate

C47H44N2O8P2 — CID 58052628

IUPACdibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)Oc1cccc(-c2cc(OP(=O)(OCc3ccccc3)OCc3ccccc3)c3cc(N4CCCC4)ccc3n2)c1
InChIInChI=1S/C47H44N2O8P2/c50-58(52-33-37-16-5-1-6-17-37,53-34-38-18-7-2-8-19-38)56-43-25-15-24-41(30-43)46-32-47(44-31-42(26-27-45(44)48-46)49-28-13-14-29-49)57-59(51,54-35-39-20-9-3-10-21-39)55-36-40-22-11-4-12-23-40/h1-12,15-27,30-32H,13-14,28-29,33-36H2
InChIKeyLKWBOPXHMRFVOE-UHFFFAOYSA-N
MW826.82 g/mol
LogP12.34
Rot. Bonds18

About dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate

dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate (PubChem CID 58052628) has the molecular formula C47H44N2O8P2 and a molecular weight of 826.82 g/mol. Its IUPAC name is dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate.

Molecular Properties

Compound Namedibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate
PubChem CID58052628
Molecular FormulaC47H44N2O8P2
Molecular Weight826.82 g/mol
Exact Mass826.26
IUPAC Namedibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)Oc1cccc(-c2cc(OP(=O)(OCc3ccccc3)OCc3ccccc3)c3cc(N4CCCC4)ccc3n2)c1
InChIInChI=1S/C47H44N2O8P2/c50-58(52-33-37-16-5-1-6-17-37,53-34-38-18-7-2-8-19-38)56-43-25-15-24-41(30-43)46-32-47(44-31-42(26-27-45(44)48-46)49-28-13-14-29-49)57-59(51,54-35-39-20-9-3-10-21-39)55-36-40-22-11-4-12-23-40/h1-12,15-27,30-32H,13-14,28-29,33-36H2
InChIKeyLKWBOPXHMRFVOE-UHFFFAOYSA-N
XLogP12.34
TPSA105.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.82
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

sodium;dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate;dibenzyl dimethylphosphoryl phosphate;dibenzyl [3-(4-oxo-6-pyrrolidin-1-yl-1H-quinolin-2-yl)phenyl] phosphate;hydride;2-(3-hydroxyphenyl)-6-pyrrolidin-1-yl-1H-quinolin-4-one;methanol;oxolane;[3-(4-oxo-6-pyrrolidin-1-yl-1H-quinolin-2-yl)phenyl] dihydrogen phosphate
CID 161240955
dibenzyl [6-(3-methoxyphenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate
CID 59392953
[3-(4-oxo-6-pyrrolidin-1-yl-1H-quinolin-2-yl)phenyl] bis(phenylmethoxy) phosphate
CID 142713834
6-pyrrolidin-1-yl-N-[3-[4-[3-[[6-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]quinolin-4-yl]amino]propyl]piperazin-1-yl]propyl]-2-[3-(trifluoromethoxy)phenyl]quinolin-4-amine
CID 162679460
dibenzyl [6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8-yl] phosphate
CID 45104205
3-phenylmethoxy-N-(4-piperidin-1-ylphenyl)benzamide
CID 2275832
4,6-di(piperidin-1-yl)-2-pyridin-2-ylquinoline
CID 91938128
4,6-di(piperidin-1-yl)-2-pyridin-2-ylquinoline;hydrobromide
CID 91938127
2-phenyl-4-phenylmethoxyquinoline
CID 14954067
2-phenylmethoxy-1-[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]ethanamine
CID 134081933
dibenzyl [4-[[4-bis(phenylmethoxy)phosphoryloxy-2-methylphenyl]methyl]-3-methylphenyl] phosphate
CID 54489706
2-(3-pyrrolidin-1-ylphenyl)quinoxaline
CID 168513067

Frequently Asked Questions

What is the IUPAC name of dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate?
The IUPAC name of dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate (CID 58052628) is dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate.
What is the SMILES notation for dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate?
The canonical SMILES for dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate is O=P(OCc1ccccc1)(OCc1ccccc1)Oc1cccc(-c2cc(OP(=O)(OCc3ccccc3)OCc3ccccc3)c3cc(N4CCCC4)ccc3n2)c1.
What is the InChIKey of dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate?
The InChIKey is LKWBOPXHMRFVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44N2O8P2/c50-58(52-33-37-16-5-1-6-17-37,53-34-38-18-7-2-8-19-38)56-43-25-15-24-41(30-43)46-32-47(44-31-42(26-27-45(44)48-46)49-28-13-14-29-49)57-59(51,54-35-39-20-9-3-10-21-39)55-36-40-22-11-4-12-23-40/h1-12,15-27,30-32H,13-14,28-29,33-36H2.
What are the key properties of dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate?
dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate has a molecular weight of 826.82 g/mol, XLogP of 12.34, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate is sourced from PubChem (CID 58052628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).