N-(2-cyanoethyl)-1-(1-hydroxyethyl)-2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide

C23H29N5O2 — CID 123812942

About N-(2-cyanoethyl)-1-(1-hydroxyethyl)-2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide

N-(2-cyanoethyl)-1-(1-hydroxyethyl)-2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 123812942) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-(2-cyanoethyl)-1-(1-hydroxyethyl)-2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-1-(1-hydroxyethyl)-2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
• PubChem CID: 123812942
• Molecular Formula: C23H29N5O2
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.23
• IUPAC Name: N-(2-cyanoethyl)-1-(1-hydroxyethyl)-2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
• SMILES: Cc1cccc(NC2c3cc(C(=O)NCCC#N)ccc3N(C(C)O)C(C)C2C)n1
• InChI: InChI=1S/C23H29N5O2/c1-14-7-5-8-21(26-14)27-22-15(2)16(3)28(17(4)29)20-10-9-18(13-19(20)22)23(30)25-12-6-11-24/h5,7-10,13,15-17,22,29H,6,12H2,1-4H3,(H,25,30)(H,26,27)
• InChIKey: KIGXIZHXNSSFNM-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 101.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-1-(1-hydroxyethyl)-2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide?

The IUPAC name of N-(2-cyanoethyl)-1-(1-hydroxyethyl)-2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide (CID 123812942) is N-(2-cyanoethyl)-1-(1-hydroxyethyl)-2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide.

What is the SMILES notation for N-(2-cyanoethyl)-1-(1-hydroxyethyl)-2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide?

The canonical SMILES for N-(2-cyanoethyl)-1-(1-hydroxyethyl)-2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide is Cc1cccc(NC2c3cc(C(=O)NCCC#N)ccc3N(C(C)O)C(C)C2C)n1.

What is the InChIKey of N-(2-cyanoethyl)-1-(1-hydroxyethyl)-2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide?

The InChIKey is KIGXIZHXNSSFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-14-7-5-8-21(26-14)27-22-15(2)16(3)28(17(4)29)20-10-9-18(13-19(20)22)23(30)25-12-6-11-24/h5,7-10,13,15-17,22,29H,6,12H2,1-4H3,(H,25,30)(H,26,27).

What are the key properties of N-(2-cyanoethyl)-1-(1-hydroxyethyl)-2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide?

N-(2-cyanoethyl)-1-(1-hydroxyethyl)-2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-1-(1-hydroxyethyl)-2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 123812942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).