1-[4-amino-5-[7-methoxy-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C22H28N6O2 — CID 145091870

About 1-[4-amino-5-[7-methoxy-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[4-amino-5-[7-methoxy-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 145091870) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-[4-amino-5-[7-methoxy-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-amino-5-[7-methoxy-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 145091870
• Molecular Formula: C22H28N6O2
• Molecular Weight: 408.51 g/mol
• Exact Mass: 408.23
• IUPAC Name: 1-[4-amino-5-[7-methoxy-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: [H]/N=C(\C1=C(N)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(OC)cc21
• InChI: InChI=1S/C22H28N6O2/c1-14(29)27-8-6-19(23)18(13-27)22(24)28-7-4-5-15-9-17(16-11-25-26(2)12-16)21(30-3)10-20(15)28/h9-12,24H,4-8,13,23H2,1-3H3/b24-22+
• InChIKey: GVTNYZUKEVWBFH-ZNTNEXAZSA-N
• XLogP: 2.29
• TPSA: 100.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.51
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-[7-methoxy-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The IUPAC name of 1-[4-amino-5-[7-methoxy-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 145091870) is 1-[4-amino-5-[7-methoxy-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

What is the SMILES notation for 1-[4-amino-5-[7-methoxy-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The canonical SMILES for 1-[4-amino-5-[7-methoxy-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(N)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(OC)cc21.

What is the InChIKey of 1-[4-amino-5-[7-methoxy-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The InChIKey is GVTNYZUKEVWBFH-ZNTNEXAZSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-14(29)27-8-6-19(23)18(13-27)22(24)28-7-4-5-15-9-17(16-11-25-26(2)12-16)21(30-3)10-20(15)28/h9-12,24H,4-8,13,23H2,1-3H3/b24-22+.

What are the key properties of 1-[4-amino-5-[7-methoxy-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

1-[4-amino-5-[7-methoxy-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 408.51 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-amino-5-[7-methoxy-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 145091870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).