3-hydroxy-3-[6-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2,3-dihydroindol-1-yl]propanethial

C27H23N5O2S — CID 146249423

IUPAC3-hydroxy-3-[6-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2,3-dihydroindol-1-yl]propanethial
SMILESCn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc6c(c5)N(C(O)CC=S)CC6)c4c3c2)cn1
InChIInChI=1S/C27H23N5O2S/c1-30-16-20(15-29-30)18-3-6-23-22(12-18)27-19(14-28-23)4-7-26(34)32(27)21-5-2-17-8-10-31(24(17)13-21)25(33)9-11-35/h2-7,11-16,25,33H,8-10H2,1H3
InChIKeyBCJIQFGPKDVXPV-UHFFFAOYSA-N
MW481.58 g/mol
LogP4.01
Rot. Bonds5

About 3-hydroxy-3-[6-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2,3-dihydroindol-1-yl]propanethial

3-hydroxy-3-[6-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2,3-dihydroindol-1-yl]propanethial (PubChem CID 146249423) has the molecular formula C27H23N5O2S and a molecular weight of 481.58 g/mol. Its IUPAC name is 3-hydroxy-3-[6-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2,3-dihydroindol-1-yl]propanethial.

Molecular Properties

Compound Name3-hydroxy-3-[6-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2,3-dihydroindol-1-yl]propanethial
PubChem CID146249423
Molecular FormulaC27H23N5O2S
Molecular Weight481.58 g/mol
Exact Mass481.16
IUPAC Name3-hydroxy-3-[6-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2,3-dihydroindol-1-yl]propanethial
SMILESCn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc6c(c5)N(C(O)CC=S)CC6)c4c3c2)cn1
InChIInChI=1S/C27H23N5O2S/c1-30-16-20(15-29-30)18-3-6-23-22(12-18)27-19(14-28-23)4-7-26(34)32(27)21-5-2-17-8-10-31(24(17)13-21)25(33)9-11-35/h2-7,11-16,25,33H,8-10H2,1H3
InChIKeyBCJIQFGPKDVXPV-UHFFFAOYSA-N
XLogP4.01
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-hydroxy-3-[6-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2,3-dihydroindol-1-yl]propanethial with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[6-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2,3-dihydroindol-1-yl]propanethial?
The IUPAC name of 3-hydroxy-3-[6-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2,3-dihydroindol-1-yl]propanethial (CID 146249423) is 3-hydroxy-3-[6-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2,3-dihydroindol-1-yl]propanethial.
What is the SMILES notation for 3-hydroxy-3-[6-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2,3-dihydroindol-1-yl]propanethial?
The canonical SMILES for 3-hydroxy-3-[6-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2,3-dihydroindol-1-yl]propanethial is Cn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc6c(c5)N(C(O)CC=S)CC6)c4c3c2)cn1.
What is the InChIKey of 3-hydroxy-3-[6-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2,3-dihydroindol-1-yl]propanethial?
The InChIKey is BCJIQFGPKDVXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2S/c1-30-16-20(15-29-30)18-3-6-23-22(12-18)27-19(14-28-23)4-7-26(34)32(27)21-5-2-17-8-10-31(24(17)13-21)25(33)9-11-35/h2-7,11-16,25,33H,8-10H2,1H3.
What are the key properties of 3-hydroxy-3-[6-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2,3-dihydroindol-1-yl]propanethial?
3-hydroxy-3-[6-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2,3-dihydroindol-1-yl]propanethial has a molecular weight of 481.58 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[6-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2,3-dihydroindol-1-yl]propanethial is sourced from PubChem (CID 146249423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).