2-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-morpholin-4-ylethanone

C29H41N5O2 — CID 72546064

About 2-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-morpholin-4-ylethanone

2-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-morpholin-4-ylethanone (PubChem CID 72546064) has the molecular formula C29H41N5O2 and a molecular weight of 491.68 g/mol. Its IUPAC name is 2-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-morpholin-4-ylethanone
• PubChem CID: 72546064
• Molecular Formula: C29H41N5O2
• Molecular Weight: 491.68 g/mol
• Exact Mass: 491.33
• IUPAC Name: 2-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-morpholin-4-ylethanone
• SMILES: NCCCCN(C[C@H]1Cc2ccccc2CN1CC(=O)N1CCOCC1)[C@H]1CCCc2cccnc21
• InChI: InChI=1S/C29H41N5O2/c30-12-3-4-14-33(27-11-5-9-23-10-6-13-31-29(23)27)21-26-19-24-7-1-2-8-25(24)20-34(26)22-28(35)32-15-17-36-18-16-32/h1-2,6-8,10,13,26-27H,3-5,9,11-12,14-22,30H2/t26-,27+/m1/s1
• InChIKey: CSBQEOIXCUQRGT-SXOMAYOGSA-N
• XLogP: 2.79
• TPSA: 74.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.68
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-morpholin-4-ylethanone (CID 72546064) is 2-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-morpholin-4-ylethanone is NCCCCN(C[C@H]1Cc2ccccc2CN1CC(=O)N1CCOCC1)[C@H]1CCCc2cccnc21.

What is the InChIKey of 2-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-morpholin-4-ylethanone?

The InChIKey is CSBQEOIXCUQRGT-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H41N5O2/c30-12-3-4-14-33(27-11-5-9-23-10-6-13-31-29(23)27)21-26-19-24-7-1-2-8-25(24)20-34(26)22-28(35)32-15-17-36-18-16-32/h1-2,6-8,10,13,26-27H,3-5,9,11-12,14-22,30H2/t26-,27+/m1/s1.

What are the key properties of 2-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-morpholin-4-ylethanone?

2-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-morpholin-4-ylethanone has a molecular weight of 491.68 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 72546064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).