hexyl (2R,4S)-4-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate

C25H31Cl2N3O3 — CID 67691130

About hexyl (2R,4S)-4-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate

hexyl (2R,4S)-4-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate (PubChem CID 67691130) has the molecular formula C25H31Cl2N3O3 and a molecular weight of 492.45 g/mol. Its IUPAC name is hexyl (2R,4S)-4-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate.

Molecular Properties

• Compound Name: hexyl (2R,4S)-4-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate
• PubChem CID: 67691130
• Molecular Formula: C25H31Cl2N3O3
• Molecular Weight: 492.45 g/mol
• Exact Mass: 491.17
• IUPAC Name: hexyl (2R,4S)-4-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate
• SMILES: CCCCCCOC(=O)[C@H]1C[C@H](NC(=O)Cc2ccc(CN)cc2)c2c(Cl)cc(Cl)cc2N1
• InChI: InChI=1S/C25H31Cl2N3O3/c1-2-3-4-5-10-33-25(32)22-14-21(24-19(27)12-18(26)13-20(24)29-22)30-23(31)11-16-6-8-17(15-28)9-7-16/h6-9,12-13,21-22,29H,2-5,10-11,14-15,28H2,1H3,(H,30,31)/t21-,22+/m0/s1
• InChIKey: DFBGXLFBBUGWBK-FCHUYYIVSA-N
• XLogP: 5.16
• TPSA: 93.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.45
LogP ≤ 5	5.16
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 hexyl (2R,4S)-4-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate?

The IUPAC name of hexyl (2R,4S)-4-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate (CID 67691130) is hexyl (2R,4S)-4-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate.

What is the SMILES notation for hexyl (2R,4S)-4-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate?

The canonical SMILES for hexyl (2R,4S)-4-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate is CCCCCCOC(=O)[C@H]1C[C@H](NC(=O)Cc2ccc(CN)cc2)c2c(Cl)cc(Cl)cc2N1.

What is the InChIKey of hexyl (2R,4S)-4-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate?

The InChIKey is DFBGXLFBBUGWBK-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H31Cl2N3O3/c1-2-3-4-5-10-33-25(32)22-14-21(24-19(27)12-18(26)13-20(24)29-22)30-23(31)11-16-6-8-17(15-28)9-7-16/h6-9,12-13,21-22,29H,2-5,10-11,14-15,28H2,1H3,(H,30,31)/t21-,22+/m0/s1.

What are the key properties of hexyl (2R,4S)-4-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate?

hexyl (2R,4S)-4-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate has a molecular weight of 492.45 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl (2R,4S)-4-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate is sourced from PubChem (CID 67691130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).