[3-(4-oxo-6-pyrrolidin-1-yl-1H-quinolin-2-yl)phenyl] bis(phenylmethoxy) phosphate

C33H31N2O7P — CID 142713834

IUPAC[3-(4-oxo-6-pyrrolidin-1-yl-1H-quinolin-2-yl)phenyl] bis(phenylmethoxy) phosphate
SMILESO=c1cc(-c2cccc(OP(=O)(OOCc3ccccc3)OOCc3ccccc3)c2)[nH]c2ccc(N3CCCC3)cc12
InChIInChI=1S/C33H31N2O7P/c36-33-22-32(34-31-17-16-28(21-30(31)33)35-18-7-8-19-35)27-14-9-15-29(20-27)40-43(37,41-38-23-25-10-3-1-4-11-25)42-39-24-26-12-5-2-6-13-26/h1-6,9-17,20-22H,7-8,18-19,23-24H2,(H,34,36)
InChIKeyGAZQWNXSSJUNRN-UHFFFAOYSA-N
MW598.59 g/mol
LogP7.58
Rot. Bonds12

About [3-(4-oxo-6-pyrrolidin-1-yl-1H-quinolin-2-yl)phenyl] bis(phenylmethoxy) phosphate

[3-(4-oxo-6-pyrrolidin-1-yl-1H-quinolin-2-yl)phenyl] bis(phenylmethoxy) phosphate (PubChem CID 142713834) has the molecular formula C33H31N2O7P and a molecular weight of 598.59 g/mol. Its IUPAC name is [3-(4-oxo-6-pyrrolidin-1-yl-1H-quinolin-2-yl)phenyl] bis(phenylmethoxy) phosphate.

Molecular Properties

Compound Name[3-(4-oxo-6-pyrrolidin-1-yl-1H-quinolin-2-yl)phenyl] bis(phenylmethoxy) phosphate
PubChem CID142713834
Molecular FormulaC33H31N2O7P
Molecular Weight598.59 g/mol
Exact Mass598.19
IUPAC Name[3-(4-oxo-6-pyrrolidin-1-yl-1H-quinolin-2-yl)phenyl] bis(phenylmethoxy) phosphate
SMILESO=c1cc(-c2cccc(OP(=O)(OOCc3ccccc3)OOCc3ccccc3)c2)[nH]c2ccc(N3CCCC3)cc12
InChIInChI=1S/C33H31N2O7P/c36-33-22-32(34-31-17-16-28(21-30(31)33)35-18-7-8-19-35)27-14-9-15-29(20-27)40-43(37,41-38-23-25-10-3-1-4-11-25)42-39-24-26-12-5-2-6-13-26/h1-6,9-17,20-22H,7-8,18-19,23-24H2,(H,34,36)
InChIKeyGAZQWNXSSJUNRN-UHFFFAOYSA-N
XLogP7.58
TPSA99.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.59
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'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 [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate
CID 58052628
[2-(3-fluorophenyl)-6-methoxy-4-oxo-1H-quinolin-5-yl] bis(phenylmethoxy) phosphate
CID 142713835
2,7-bis(4-pyrrolidin-1-ylphenyl)-1,6-dihydropyrido[2,3-g]quinoline-4,9-dione
CID 139781766
2-(4-hydroxy-3-methoxyphenyl)-6-pyrrolidin-1-yl-1H-quinolin-4-one
CID 56645525
6-(dimethylamino)-2-(2-hydroxyphenyl)-1H-quinolin-4-one;6-(dimethylamino)-2-(3-methylphenyl)-1H-quinolin-4-one;2-(2-hydroxyphenyl)-6-pyrrolidin-1-yl-1H-quinolin-4-one;2-(3-methylphenyl)-6-pyrrolidin-1-yl-1H-quinolin-4-one
CID 161360591
2-(2,3-dimethoxyphenyl)-6-morpholin-4-yl-1H-quinolin-4-one
CID 56643677
methyl 4-oxo-6-pyrrolidin-1-yl-1H-quinoline-2-carboxylate
CID 63376573
6-(dimethylamino)-2-(4-phenylmethoxyphenyl)-1H-quinolin-4-one
CID 66659280
2-(3-hydroxyphenyl)-3-methyl-6-piperidin-1-yl-1H-quinolin-4-one
CID 56670186
2-[3-(5-phenylmethoxy-3-pyridinyl)-1H-pyrazol-5-yl]-4-piperidin-1-yl-1H-indole
CID 137113693
6-morpholin-4-yl-4-phenoxy-1H-quinolin-2-one
CID 59237493

Frequently Asked Questions

What is the IUPAC name of [3-(4-oxo-6-pyrrolidin-1-yl-1H-quinolin-2-yl)phenyl] bis(phenylmethoxy) phosphate?
The IUPAC name of [3-(4-oxo-6-pyrrolidin-1-yl-1H-quinolin-2-yl)phenyl] bis(phenylmethoxy) phosphate (CID 142713834) is [3-(4-oxo-6-pyrrolidin-1-yl-1H-quinolin-2-yl)phenyl] bis(phenylmethoxy) phosphate.
What is the SMILES notation for [3-(4-oxo-6-pyrrolidin-1-yl-1H-quinolin-2-yl)phenyl] bis(phenylmethoxy) phosphate?
The canonical SMILES for [3-(4-oxo-6-pyrrolidin-1-yl-1H-quinolin-2-yl)phenyl] bis(phenylmethoxy) phosphate is O=c1cc(-c2cccc(OP(=O)(OOCc3ccccc3)OOCc3ccccc3)c2)[nH]c2ccc(N3CCCC3)cc12.
What is the InChIKey of [3-(4-oxo-6-pyrrolidin-1-yl-1H-quinolin-2-yl)phenyl] bis(phenylmethoxy) phosphate?
The InChIKey is GAZQWNXSSJUNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N2O7P/c36-33-22-32(34-31-17-16-28(21-30(31)33)35-18-7-8-19-35)27-14-9-15-29(20-27)40-43(37,41-38-23-25-10-3-1-4-11-25)42-39-24-26-12-5-2-6-13-26/h1-6,9-17,20-22H,7-8,18-19,23-24H2,(H,34,36).
What are the key properties of [3-(4-oxo-6-pyrrolidin-1-yl-1H-quinolin-2-yl)phenyl] bis(phenylmethoxy) phosphate?
[3-(4-oxo-6-pyrrolidin-1-yl-1H-quinolin-2-yl)phenyl] bis(phenylmethoxy) phosphate has a molecular weight of 598.59 g/mol, XLogP of 7.58, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-oxo-6-pyrrolidin-1-yl-1H-quinolin-2-yl)phenyl] bis(phenylmethoxy) phosphate is sourced from PubChem (CID 142713834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).