[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]phenyl]phosphonic acid

C18H17N2O5P — CID 130277434

IUPAC[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]phenyl]phosphonic acid
SMILESCc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc(P(=O)(O)O)cc3)C1=N2
InChIInChI=1S/C18H17N2O5P/c1-11-2-7-15-14(10-11)16(21)18(22)8-9-20(17(18)19-15)12-3-5-13(6-4-12)26(23,24)25/h2-7,10,22H,8-9H2,1H3,(H2,23,24,25)/t18-/m1/s1
InChIKeyOZRAJQWVKYQYJS-GOSISDBHSA-N
MW372.32 g/mol
LogP1.67
Rot. Bonds2

About [4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]phenyl]phosphonic acid

[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]phenyl]phosphonic acid (PubChem CID 130277434) has the molecular formula C18H17N2O5P and a molecular weight of 372.32 g/mol. Its IUPAC name is [4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]phenyl]phosphonic acid
PubChem CID130277434
Molecular FormulaC18H17N2O5P
Molecular Weight372.32 g/mol
Exact Mass372.09
IUPAC Name[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]phenyl]phosphonic acid
SMILESCc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc(P(=O)(O)O)cc3)C1=N2
InChIInChI=1S/C18H17N2O5P/c1-11-2-7-15-14(10-11)16(21)18(22)8-9-20(17(18)19-15)12-3-5-13(6-4-12)26(23,24)25/h2-7,10,22H,8-9H2,1H3,(H2,23,24,25)/t18-/m1/s1
InChIKeyOZRAJQWVKYQYJS-GOSISDBHSA-N
XLogP1.67
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3a-hydroxy-6-methyl-1-(3-methylphenyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 166784532
(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 148715088
3a-hydroxy-6-methyl-1-(3-methyl-1,2-benzoxazol-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 166784540
(3aS)-1-(1-benzofuran-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 150857330
1-(1-benzothiophen-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 166784557
N'-[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]-2-pyridinyl]methanimidamide
CID 158452831
(3aS)-1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 153374789
1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 166784587
4-[(3aS)-6-fluoro-3a-hydroxy-7-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzaldehyde
CID 166787456
(6-methyl-4-oxo-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-3a-yl) benzoate
CID 5066230
4-[(3aS)-3a-hydroxy-4-oxo-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile
CID 151972696
(3aS)-3a-hydroxy-6-methyl-1-(3-methylphenyl)-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 153374809

Frequently Asked Questions

What is the IUPAC name of [4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]phenyl]phosphonic acid?
The IUPAC name of [4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]phenyl]phosphonic acid (CID 130277434) is [4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]phenyl]phosphonic acid.
What is the SMILES notation for [4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]phenyl]phosphonic acid?
The canonical SMILES for [4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]phenyl]phosphonic acid is Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc(P(=O)(O)O)cc3)C1=N2.
What is the InChIKey of [4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]phenyl]phosphonic acid?
The InChIKey is OZRAJQWVKYQYJS-GOSISDBHSA-N. The full InChI is InChI=1S/C18H17N2O5P/c1-11-2-7-15-14(10-11)16(21)18(22)8-9-20(17(18)19-15)12-3-5-13(6-4-12)26(23,24)25/h2-7,10,22H,8-9H2,1H3,(H2,23,24,25)/t18-/m1/s1.
What are the key properties of [4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]phenyl]phosphonic acid?
[4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]phenyl]phosphonic acid has a molecular weight of 372.32 g/mol, XLogP of 1.67, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3aS)-3a-hydroxy-6-methyl-4-oxo-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]phenyl]phosphonic acid is sourced from PubChem (CID 130277434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).