4-bromoquinoline;(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate

C89H119BrN12O9 — CID 160653466

About 4-bromoquinoline;(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate

4-bromoquinoline;(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate (PubChem CID 160653466) has the molecular formula C89H119BrN12O9 and a molecular weight of 1580.91 g/mol. Its IUPAC name is 4-bromoquinoline;(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate.

Molecular Properties

• Compound Name: 4-bromoquinoline;(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate
• PubChem CID: 160653466
• Molecular Formula: C89H119BrN12O9
• Molecular Weight: 1580.91 g/mol
• Exact Mass: 1578.84
• IUPAC Name: 4-bromoquinoline;(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate
• SMILES: Brc1ccnc2ccccc12.COCCN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](N)C(=O)OC.COCCN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](Nc1ccnc2ccccc12)C(=O)O.COCCN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](Nc1ccnc2ccccc12)C(=O)OC
• InChI: InChI=1S/C30H40N4O3.C29H38N4O3.C21H35N3O3.C9H6BrN/c1-36-22-21-34(19-8-7-10-24-15-14-23-9-3-5-12-26(23)32-24)20-17-29(30(35)37-2)33-28-16-18-31-27-13-6-4-11-25(27)28;1-36-21-20-33(18-7-6-9-23-14-13-22-8-2-4-11-25(22)31-23)19-16-28(29(34)35)32-27-15-17-30-26-12-5-3-10-24(26)27;1-26-16-15-24(14-12-19(22)21(25)27-2)13-6-5-8-18-11-10-17-7-3-4-9-20(17)23-18;10-8-5-6-11-9-4-2-1-3-7(8)9/h4,6,11,13-16,18,29H,3,5,7-10,12,17,19-22H2,1-2H3,(H,31,33);3,5,10,12-15,17,28H,2,4,6-9,11,16,18-21H2,1H3,(H,30,32)(H,34,35);10-11,19H,3-9,12-16,22H2,1-2H3;1-6H/t29-;28-;19-;/m000./s1
• InChIKey: RKSODWAOMZNVPC-MWWVPPHTSA-N
• XLogP: 14.68
• TPSA: 254.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1580.91
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromoquinoline;(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate?

The IUPAC name of 4-bromoquinoline;(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate (CID 160653466) is 4-bromoquinoline;(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate.

What is the SMILES notation for 4-bromoquinoline;(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate?

The canonical SMILES for 4-bromoquinoline;(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate is Brc1ccnc2ccccc12.COCCN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](N)C(=O)OC.COCCN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](Nc1ccnc2ccccc12)C(=O)O.COCCN(CCCCc1ccc2c(n1)CCCC2)CC[C@H](Nc1ccnc2ccccc12)C(=O)OC.

What is the InChIKey of 4-bromoquinoline;(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate?

The InChIKey is RKSODWAOMZNVPC-MWWVPPHTSA-N. The full InChI is InChI=1S/C30H40N4O3.C29H38N4O3.C21H35N3O3.C9H6BrN/c1-36-22-21-34(19-8-7-10-24-15-14-23-9-3-5-12-26(23)32-24)20-17-29(30(35)37-2)33-28-16-18-31-27-13-6-4-11-25(27)28;1-36-21-20-33(18-7-6-9-23-14-13-22-8-2-4-11-25(22)31-23)19-16-28(29(34)35)32-27-15-17-30-26-12-5-3-10-24(26)27;1-26-16-15-24(14-12-19(22)21(25)27-2)13-6-5-8-18-11-10-17-7-3-4-9-20(17)23-18;10-8-5-6-11-9-4-2-1-3-7(8)9/h4,6,11,13-16,18,29H,3,5,7-10,12,17,19-22H2,1-2H3,(H,31,33);3,5,10,12-15,17,28H,2,4,6-9,11,16,18-21H2,1H3,(H,30,32)(H,34,35);10-11,19H,3-9,12-16,22H2,1-2H3;1-6H/t29-;28-;19-;/m000./s1.

What are the key properties of 4-bromoquinoline;(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate?

4-bromoquinoline;(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate has a molecular weight of 1580.91 g/mol, XLogP of 14.68, 40 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromoquinoline;(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoic acid;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate is sourced from PubChem (CID 160653466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).