6-(1-methylpyrazol-4-yl)-N-[(3Z)-3-[1-(1-propan-2-ylpiperidin-4-yl)propylideneamino]penta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen

C29H40N6 — CID 154654901

About 6-(1-methylpyrazol-4-yl)-N-[(3Z)-3-[1-(1-propan-2-ylpiperidin-4-yl)propylideneamino]penta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen

6-(1-methylpyrazol-4-yl)-N-[(3Z)-3-[1-(1-propan-2-ylpiperidin-4-yl)propylideneamino]penta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen (PubChem CID 154654901) has the molecular formula C29H40N6 and a molecular weight of 472.68 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-N-[(3Z)-3-[1-(1-propan-2-ylpiperidin-4-yl)propylideneamino]penta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen.

Molecular Properties

• Compound Name: 6-(1-methylpyrazol-4-yl)-N-[(3Z)-3-[1-(1-propan-2-ylpiperidin-4-yl)propylideneamino]penta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen
• PubChem CID: 154654901
• Molecular Formula: C29H40N6
• Molecular Weight: 472.68 g/mol
• Exact Mass: 472.33
• IUPAC Name: 6-(1-methylpyrazol-4-yl)-N-[(3Z)-3-[1-(1-propan-2-ylpiperidin-4-yl)propylideneamino]penta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen
• SMILES: C=C(Nc1cc2cc(-c3cnn(C)c3)ccc2cn1)C(=C/C)/N=C(\CC)C1CCN(C(C)C)CC1.[H][H]
• InChI: InChI=1S/C29H38N6.H2/c1-7-27(33-28(8-2)22-11-13-35(14-12-22)20(3)4)21(5)32-29-16-25-15-23(9-10-24(25)17-30-29)26-18-31-34(6)19-26;/h7,9-10,15-20,22H,5,8,11-14H2,1-4,6H3,(H,30,32);1H/b27-7-,33-28+
• InChIKey: PXTBIDKBKPEXHE-NZPONPPGSA-N
• XLogP: 6.68
• TPSA: 58.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.68
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazol-4-yl)-N-[(3Z)-3-[1-(1-propan-2-ylpiperidin-4-yl)propylideneamino]penta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen?

The IUPAC name of 6-(1-methylpyrazol-4-yl)-N-[(3Z)-3-[1-(1-propan-2-ylpiperidin-4-yl)propylideneamino]penta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen (CID 154654901) is 6-(1-methylpyrazol-4-yl)-N-[(3Z)-3-[1-(1-propan-2-ylpiperidin-4-yl)propylideneamino]penta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen.

What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-N-[(3Z)-3-[1-(1-propan-2-ylpiperidin-4-yl)propylideneamino]penta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen?

The canonical SMILES for 6-(1-methylpyrazol-4-yl)-N-[(3Z)-3-[1-(1-propan-2-ylpiperidin-4-yl)propylideneamino]penta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen is C=C(Nc1cc2cc(-c3cnn(C)c3)ccc2cn1)C(=C/C)/N=C(\CC)C1CCN(C(C)C)CC1.[H][H].

What is the InChIKey of 6-(1-methylpyrazol-4-yl)-N-[(3Z)-3-[1-(1-propan-2-ylpiperidin-4-yl)propylideneamino]penta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen?

The InChIKey is PXTBIDKBKPEXHE-NZPONPPGSA-N. The full InChI is InChI=1S/C29H38N6.H2/c1-7-27(33-28(8-2)22-11-13-35(14-12-22)20(3)4)21(5)32-29-16-25-15-23(9-10-24(25)17-30-29)26-18-31-34(6)19-26;/h7,9-10,15-20,22H,5,8,11-14H2,1-4,6H3,(H,30,32);1H/b27-7-,33-28+;.

What are the key properties of 6-(1-methylpyrazol-4-yl)-N-[(3Z)-3-[1-(1-propan-2-ylpiperidin-4-yl)propylideneamino]penta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen?

6-(1-methylpyrazol-4-yl)-N-[(3Z)-3-[1-(1-propan-2-ylpiperidin-4-yl)propylideneamino]penta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen has a molecular weight of 472.68 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-methylpyrazol-4-yl)-N-[(3Z)-3-[1-(1-propan-2-ylpiperidin-4-yl)propylideneamino]penta-1,3-dien-2-yl]isoquinolin-3-amine;molecular hydrogen is sourced from PubChem (CID 154654901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).