ethane;1-(oxan-4-yl)-3-[3-(1-propan-2-ylpyrazol-4-yl)isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde

C29H36N6O2 — CID 176983447

About ethane;1-(oxan-4-yl)-3-[3-(1-propan-2-ylpyrazol-4-yl)isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde

ethane;1-(oxan-4-yl)-3-[3-(1-propan-2-ylpyrazol-4-yl)isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde (PubChem CID 176983447) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is ethane;1-(oxan-4-yl)-3-[3-(1-propan-2-ylpyrazol-4-yl)isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde.

Molecular Properties

• Compound Name: ethane;1-(oxan-4-yl)-3-[3-(1-propan-2-ylpyrazol-4-yl)isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde
• PubChem CID: 176983447
• Molecular Formula: C29H36N6O2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.29
• IUPAC Name: ethane;1-(oxan-4-yl)-3-[3-(1-propan-2-ylpyrazol-4-yl)isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde
• SMILES: CC.CC(C)n1cc(-c2cc3cccc(-c4nn(C5CCOCC5)c5c4CN(C=O)CC5)c3cn2)cn1
• InChI: InChI=1S/C27H30N6O2.C2H6/c1-18(2)32-15-20(13-29-32)25-12-19-4-3-5-22(23(19)14-28-25)27-24-16-31(17-34)9-6-26(24)33(30-27)21-7-10-35-11-8-21;1-2/h3-5,12-15,17-18,21H,6-11,16H2,1-2H3;1-2H3
• InChIKey: UMYAFMUXBGCCKK-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 78.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;1-(oxan-4-yl)-3-[3-(1-propan-2-ylpyrazol-4-yl)isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde?

The IUPAC name of ethane;1-(oxan-4-yl)-3-[3-(1-propan-2-ylpyrazol-4-yl)isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde (CID 176983447) is ethane;1-(oxan-4-yl)-3-[3-(1-propan-2-ylpyrazol-4-yl)isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde.

What is the SMILES notation for ethane;1-(oxan-4-yl)-3-[3-(1-propan-2-ylpyrazol-4-yl)isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde?

The canonical SMILES for ethane;1-(oxan-4-yl)-3-[3-(1-propan-2-ylpyrazol-4-yl)isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde is CC.CC(C)n1cc(-c2cc3cccc(-c4nn(C5CCOCC5)c5c4CN(C=O)CC5)c3cn2)cn1.

What is the InChIKey of ethane;1-(oxan-4-yl)-3-[3-(1-propan-2-ylpyrazol-4-yl)isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde?

The InChIKey is UMYAFMUXBGCCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2.C2H6/c1-18(2)32-15-20(13-29-32)25-12-19-4-3-5-22(23(19)14-28-25)27-24-16-31(17-34)9-6-26(24)33(30-27)21-7-10-35-11-8-21;1-2/h3-5,12-15,17-18,21H,6-11,16H2,1-2H3;1-2H3.

What are the key properties of ethane;1-(oxan-4-yl)-3-[3-(1-propan-2-ylpyrazol-4-yl)isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde?

ethane;1-(oxan-4-yl)-3-[3-(1-propan-2-ylpyrazol-4-yl)isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde has a molecular weight of 500.65 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-(oxan-4-yl)-3-[3-(1-propan-2-ylpyrazol-4-yl)isoquinolin-8-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbaldehyde is sourced from PubChem (CID 176983447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).