(2S,3R,4R)-1-acetyl-N-(2-aminoethyl)-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide

C24H28N6O2 — CID 167346417

About (2S,3R,4R)-1-acetyl-N-(2-aminoethyl)-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide

(2S,3R,4R)-1-acetyl-N-(2-aminoethyl)-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 167346417) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is (2S,3R,4R)-1-acetyl-N-(2-aminoethyl)-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

• Compound Name: (2S,3R,4R)-1-acetyl-N-(2-aminoethyl)-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
• PubChem CID: 167346417
• Molecular Formula: C24H28N6O2
• Molecular Weight: 432.53 g/mol
• Exact Mass: 432.23
• IUPAC Name: (2S,3R,4R)-1-acetyl-N-(2-aminoethyl)-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
• SMILES: CC(=O)N1c2ccc(C(=O)NCCN)cc2[C@H](Nc2ccc(C#N)cn2)[C@@H](C)[C@@H]1C1CC1
• InChI: InChI=1S/C24H28N6O2/c1-14-22(29-21-8-3-16(12-26)13-28-21)19-11-18(24(32)27-10-9-25)6-7-20(19)30(15(2)31)23(14)17-4-5-17/h3,6-8,11,13-14,17,22-23H,4-5,9-10,25H2,1-2H3,(H,27,32)(H,28,29)/t14-,22-,23-/m1/s1
• InChIKey: KYQQESGFRLNUHY-BQKRCXSJSA-N
• XLogP: 2.58
• TPSA: 124.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.53
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-acetyl-N-(2-aminoethyl)-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?

The IUPAC name of (2S,3R,4R)-1-acetyl-N-(2-aminoethyl)-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide (CID 167346417) is (2S,3R,4R)-1-acetyl-N-(2-aminoethyl)-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide.

What is the SMILES notation for (2S,3R,4R)-1-acetyl-N-(2-aminoethyl)-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?

The canonical SMILES for (2S,3R,4R)-1-acetyl-N-(2-aminoethyl)-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide is CC(=O)N1c2ccc(C(=O)NCCN)cc2[C@H](Nc2ccc(C#N)cn2)[C@@H](C)[C@@H]1C1CC1.

What is the InChIKey of (2S,3R,4R)-1-acetyl-N-(2-aminoethyl)-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?

The InChIKey is KYQQESGFRLNUHY-BQKRCXSJSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-14-22(29-21-8-3-16(12-26)13-28-21)19-11-18(24(32)27-10-9-25)6-7-20(19)30(15(2)31)23(14)17-4-5-17/h3,6-8,11,13-14,17,22-23H,4-5,9-10,25H2,1-2H3,(H,27,32)(H,28,29)/t14-,22-,23-/m1/s1.

What are the key properties of (2S,3R,4R)-1-acetyl-N-(2-aminoethyl)-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?

(2S,3R,4R)-1-acetyl-N-(2-aminoethyl)-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 432.53 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R)-1-acetyl-N-(2-aminoethyl)-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 167346417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).