5-[7-cyano-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

C29H35N7O3 — CID 145090327

About 5-[7-cyano-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

5-[7-cyano-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 145090327) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is 5-[7-cyano-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 5-[7-cyano-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 145090327
• Molecular Formula: C29H35N7O3
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.28
• IUPAC Name: 5-[7-cyano-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3ccnc(OC)c3)c(C#N)cc21
• InChI: InChI=1S/C29H35N7O3/c1-32-29(37)35-11-6-25(34-22-7-12-39-13-8-22)24(18-35)28(31)36-10-3-4-20-14-23(21(17-30)15-26(20)36)19-5-9-33-27(16-19)38-2/h5,9,14-16,22,31,34H,3-4,6-8,10-13,18H2,1-2H3,(H,32,37)/b31-28+
• InChIKey: QCHROUFBOQZRBW-CCFHIKDMSA-N
• XLogP: 3.43
• TPSA: 126.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 5-[7-cyano-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 5-[7-cyano-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 145090327) is 5-[7-cyano-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for 5-[7-cyano-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for 5-[7-cyano-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3ccnc(OC)c3)c(C#N)cc21.

What is the InChIKey of 5-[7-cyano-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is QCHROUFBOQZRBW-CCFHIKDMSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-32-29(37)35-11-6-25(34-22-7-12-39-13-8-22)24(18-35)28(31)36-10-3-4-20-14-23(21(17-30)15-26(20)36)19-5-9-33-27(16-19)38-2/h5,9,14-16,22,31,34H,3-4,6-8,10-13,18H2,1-2H3,(H,32,37)/b31-28+.

What are the key properties of 5-[7-cyano-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?

5-[7-cyano-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 529.65 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-cyano-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 145090327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).