5-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide

C29H36N6O3 — CID 139398769

About 5-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide

5-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide (PubChem CID 139398769) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 5-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide
• PubChem CID: 139398769
• Molecular Formula: C29H36N6O3
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.28
• IUPAC Name: 5-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide
• SMILES: [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3ccc(C(=O)NC)nc3)ccc21
• InChI: InChI=1S/C29H36N6O3/c1-19(36)34-13-9-25(33-23-10-14-38-15-11-23)24(18-34)28(30)35-12-3-4-21-16-20(6-8-27(21)35)22-5-7-26(32-17-22)29(37)31-2/h5-8,16-17,23,30,33H,3-4,9-15,18H2,1-2H3,(H,31,37)/b30-28+
• InChIKey: LAHFVHGPQVSHCD-SJCQXOIGSA-N
• XLogP: 3.11
• TPSA: 110.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
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 5-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide?

The IUPAC name of 5-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide (CID 139398769) is 5-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 5-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 5-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3ccc(C(=O)NC)nc3)ccc21.

What is the InChIKey of 5-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide?

The InChIKey is LAHFVHGPQVSHCD-SJCQXOIGSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-19(36)34-13-9-25(33-23-10-14-38-15-11-23)24(18-34)28(30)35-12-3-4-21-16-20(6-8-27(21)35)22-5-7-26(32-17-22)29(37)31-2/h5-8,16-17,23,30,33H,3-4,9-15,18H2,1-2H3,(H,31,37)/b30-28+.

What are the key properties of 5-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide?

5-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 516.65 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 139398769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).