1-(4-aminophenyl)-3a-hydroxy-2,3-dihydropyrrolo[2,3-b][1,7]naphthyridin-4-one

C16H14N4O2 — CID 169040252

IUPAC1-(4-aminophenyl)-3a-hydroxy-2,3-dihydropyrrolo[2,3-b][1,7]naphthyridin-4-one
SMILESNc1ccc(N2CCC3(O)C(=O)c4ccncc4N=C23)cc1
InChIInChI=1S/C16H14N4O2/c17-10-1-3-11(4-2-10)20-8-6-16(22)14(21)12-5-7-18-9-13(12)19-15(16)20/h1-5,7,9,22H,6,8,17H2
InChIKeyWITVOHSQJHXSAP-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.53
Rot. Bonds1

About 1-(4-aminophenyl)-3a-hydroxy-2,3-dihydropyrrolo[2,3-b][1,7]naphthyridin-4-one

1-(4-aminophenyl)-3a-hydroxy-2,3-dihydropyrrolo[2,3-b][1,7]naphthyridin-4-one (PubChem CID 169040252) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3a-hydroxy-2,3-dihydropyrrolo[2,3-b][1,7]naphthyridin-4-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-3a-hydroxy-2,3-dihydropyrrolo[2,3-b][1,7]naphthyridin-4-one
PubChem CID169040252
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name1-(4-aminophenyl)-3a-hydroxy-2,3-dihydropyrrolo[2,3-b][1,7]naphthyridin-4-one
SMILESNc1ccc(N2CCC3(O)C(=O)c4ccncc4N=C23)cc1
InChIInChI=1S/C16H14N4O2/c17-10-1-3-11(4-2-10)20-8-6-16(22)14(21)12-5-7-18-9-13(12)19-15(16)20/h1-5,7,9,22H,6,8,17H2
InChIKeyWITVOHSQJHXSAP-UHFFFAOYSA-N
XLogP1.53
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-4-phenyl-2,4,10,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one
CID 148516761
4-[(3aS)-3a-hydroxy-4-oxo-6-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile
CID 151972696
4-[(3aS)-6-fluoro-3a-hydroxy-4-oxo-7-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl]benzonitrile
CID 166787468
(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
(3aS)-3a-hydroxy-6-methyl-1-(2-methylquinolin-6-yl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 148715088
1-(1,2,3-benzothiadiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 166784522
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-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 151598148
1-(1-benzothiophen-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 166784557
(3aS)-1-(1-benzofuran-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
CID 150857330
N-[4-(3a-hydroxy-3,4-dihydro-2H-pyrrolo[2,3-b][1,7]naphthyridin-1-yl)phenyl]methanesulfonamide
CID 170534184

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3a-hydroxy-2,3-dihydropyrrolo[2,3-b][1,7]naphthyridin-4-one?
The IUPAC name of 1-(4-aminophenyl)-3a-hydroxy-2,3-dihydropyrrolo[2,3-b][1,7]naphthyridin-4-one (CID 169040252) is 1-(4-aminophenyl)-3a-hydroxy-2,3-dihydropyrrolo[2,3-b][1,7]naphthyridin-4-one.
What is the SMILES notation for 1-(4-aminophenyl)-3a-hydroxy-2,3-dihydropyrrolo[2,3-b][1,7]naphthyridin-4-one?
The canonical SMILES for 1-(4-aminophenyl)-3a-hydroxy-2,3-dihydropyrrolo[2,3-b][1,7]naphthyridin-4-one is Nc1ccc(N2CCC3(O)C(=O)c4ccncc4N=C23)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3a-hydroxy-2,3-dihydropyrrolo[2,3-b][1,7]naphthyridin-4-one?
The InChIKey is WITVOHSQJHXSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c17-10-1-3-11(4-2-10)20-8-6-16(22)14(21)12-5-7-18-9-13(12)19-15(16)20/h1-5,7,9,22H,6,8,17H2.
What are the key properties of 1-(4-aminophenyl)-3a-hydroxy-2,3-dihydropyrrolo[2,3-b][1,7]naphthyridin-4-one?
1-(4-aminophenyl)-3a-hydroxy-2,3-dihydropyrrolo[2,3-b][1,7]naphthyridin-4-one has a molecular weight of 294.31 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3a-hydroxy-2,3-dihydropyrrolo[2,3-b][1,7]naphthyridin-4-one is sourced from PubChem (CID 169040252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).