4-bromoquinoline;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate

C58H79BrN10O6 — CID 162049164

About 4-bromoquinoline;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate

4-bromoquinoline;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate (PubChem CID 162049164) has the molecular formula C58H79BrN10O6 and a molecular weight of 1092.24 g/mol. Its IUPAC name is 4-bromoquinoline;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate.

Molecular Properties

• Compound Name: 4-bromoquinoline;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate
• PubChem CID: 162049164
• Molecular Formula: C58H79BrN10O6
• Molecular Weight: 1092.24 g/mol
• Exact Mass: 1090.54
• IUPAC Name: 4-bromoquinoline;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate
• SMILES: Brc1ccnc2ccccc12.COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](N)C(=O)OC.COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccnc2ccccc12)C(=O)OC
• InChI: InChI=1S/C29H39N5O3.C20H34N4O3.C9H6BrN/c1-36-21-20-34(18-6-5-9-23-13-12-22-8-7-16-31-28(22)32-23)19-15-27(29(35)37-2)33-26-14-17-30-25-11-4-3-10-24(25)26;1-26-15-14-24(13-10-18(21)20(25)27-2)12-4-3-7-17-9-8-16-6-5-11-22-19(16)23-17;10-8-5-6-11-9-4-2-1-3-7(8)9/h3-4,10-14,17,27H,5-9,15-16,18-21H2,1-2H3,(H,30,33)(H,31,32);8-9,18H,3-7,10-15,21H2,1-2H3,(H,22,23);1-6H/t27-;18-;/m00./s1
• InChIKey: YYHYOCJIECMEJT-VYXUJJIBSA-N
• XLogP: 8.90
• TPSA: 191.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.24
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromoquinoline;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate?

The IUPAC name of 4-bromoquinoline;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate (CID 162049164) is 4-bromoquinoline;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate.

What is the SMILES notation for 4-bromoquinoline;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate?

The canonical SMILES for 4-bromoquinoline;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate is Brc1ccnc2ccccc12.COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](N)C(=O)OC.COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccnc2ccccc12)C(=O)OC.

What is the InChIKey of 4-bromoquinoline;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate?

The InChIKey is YYHYOCJIECMEJT-VYXUJJIBSA-N. The full InChI is InChI=1S/C29H39N5O3.C20H34N4O3.C9H6BrN/c1-36-21-20-34(18-6-5-9-23-13-12-22-8-7-16-31-28(22)32-23)19-15-27(29(35)37-2)33-26-14-17-30-25-11-4-3-10-24(25)26;1-26-15-14-24(13-10-18(21)20(25)27-2)12-4-3-7-17-9-8-16-6-5-11-22-19(16)23-17;10-8-5-6-11-9-4-2-1-3-7(8)9/h3-4,10-14,17,27H,5-9,15-16,18-21H2,1-2H3,(H,30,33)(H,31,32);8-9,18H,3-7,10-15,21H2,1-2H3,(H,22,23);1-6H/t27-;18-;/m00./s1.

What are the key properties of 4-bromoquinoline;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate?

4-bromoquinoline;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate has a molecular weight of 1092.24 g/mol, XLogP of 8.90, 26 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromoquinoline;methyl (2S)-2-amino-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate;methyl (2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinolin-4-ylamino)butanoate is sourced from PubChem (CID 162049164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).