(2S,3R,4R)-1-acetyl-2,3-dimethyl-N-[2-(methylamino)ethyl]-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide

C23H31N5O2 — CID 90434817

About (2S,3R,4R)-1-acetyl-2,3-dimethyl-N-[2-(methylamino)ethyl]-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide

(2S,3R,4R)-1-acetyl-2,3-dimethyl-N-[2-(methylamino)ethyl]-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 90434817) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is (2S,3R,4R)-1-acetyl-2,3-dimethyl-N-[2-(methylamino)ethyl]-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

• Compound Name: (2S,3R,4R)-1-acetyl-2,3-dimethyl-N-[2-(methylamino)ethyl]-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
• PubChem CID: 90434817
• Molecular Formula: C23H31N5O2
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.25
• IUPAC Name: (2S,3R,4R)-1-acetyl-2,3-dimethyl-N-[2-(methylamino)ethyl]-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
• SMILES: CNCCNC(=O)c1ccc2c(c1)[C@H](Nc1cccc(C)n1)[C@@H](C)[C@H](C)N2C(C)=O
• InChI: InChI=1S/C23H31N5O2/c1-14-7-6-8-21(26-14)27-22-15(2)16(3)28(17(4)29)20-10-9-18(13-19(20)22)23(30)25-12-11-24-5/h6-10,13,15-16,22,24H,11-12H2,1-5H3,(H,25,30)(H,26,27)/t15-,16-,22+/m0/s1
• InChIKey: RYRVOAQPLDXFID-PONJGIIJSA-N
• XLogP: 2.88
• TPSA: 86.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-acetyl-2,3-dimethyl-N-[2-(methylamino)ethyl]-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide?

The IUPAC name of (2S,3R,4R)-1-acetyl-2,3-dimethyl-N-[2-(methylamino)ethyl]-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide (CID 90434817) is (2S,3R,4R)-1-acetyl-2,3-dimethyl-N-[2-(methylamino)ethyl]-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide.

What is the SMILES notation for (2S,3R,4R)-1-acetyl-2,3-dimethyl-N-[2-(methylamino)ethyl]-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide?

The canonical SMILES for (2S,3R,4R)-1-acetyl-2,3-dimethyl-N-[2-(methylamino)ethyl]-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide is CNCCNC(=O)c1ccc2c(c1)[C@H](Nc1cccc(C)n1)[C@@H](C)[C@H](C)N2C(C)=O.

What is the InChIKey of (2S,3R,4R)-1-acetyl-2,3-dimethyl-N-[2-(methylamino)ethyl]-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide?

The InChIKey is RYRVOAQPLDXFID-PONJGIIJSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-14-7-6-8-21(26-14)27-22-15(2)16(3)28(17(4)29)20-10-9-18(13-19(20)22)23(30)25-12-11-24-5/h6-10,13,15-16,22,24H,11-12H2,1-5H3,(H,25,30)(H,26,27)/t15-,16-,22+/m0/s1.

What are the key properties of (2S,3R,4R)-1-acetyl-2,3-dimethyl-N-[2-(methylamino)ethyl]-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide?

(2S,3R,4R)-1-acetyl-2,3-dimethyl-N-[2-(methylamino)ethyl]-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R)-1-acetyl-2,3-dimethyl-N-[2-(methylamino)ethyl]-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 90434817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).