2-[1-[[3-(4-methylpiperazin-1-yl)propyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone

C35H45N7O2 — CID 59176438

About 2-[1-[[3-(4-methylpiperazin-1-yl)propyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone

2-[1-[[3-(4-methylpiperazin-1-yl)propyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone (PubChem CID 59176438) has the molecular formula C35H45N7O2 and a molecular weight of 595.79 g/mol. Its IUPAC name is 2-[1-[[3-(4-methylpiperazin-1-yl)propyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[1-[[3-(4-methylpiperazin-1-yl)propyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone
• PubChem CID: 59176438
• Molecular Formula: C35H45N7O2
• Molecular Weight: 595.79 g/mol
• Exact Mass: 595.36
• IUPAC Name: 2-[1-[[3-(4-methylpiperazin-1-yl)propyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone
• SMILES: CN1CCN(CCCN(Cc2nccc3c4ccccc4n(CC(=O)N4CCOCC4)c23)[C@H]2CCCc3cccnc32)CC1
• InChI: InChI=1S/C35H45N7O2/c1-38-17-19-39(20-18-38)15-6-16-41(32-11-4-7-27-8-5-13-37-34(27)32)25-30-35-29(12-14-36-30)28-9-2-3-10-31(28)42(35)26-33(43)40-21-23-44-24-22-40/h2-3,5,8-10,12-14,32H,4,6-7,11,15-26H2,1H3/t32-/m0/s1
• InChIKey: RKEAONCKABKXHL-YTTGMZPUSA-N
• XLogP: 3.96
• TPSA: 69.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.79
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(4-methylpiperazin-1-yl)propyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[1-[[3-(4-methylpiperazin-1-yl)propyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone (CID 59176438) is 2-[1-[[3-(4-methylpiperazin-1-yl)propyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[1-[[3-(4-methylpiperazin-1-yl)propyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[1-[[3-(4-methylpiperazin-1-yl)propyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone is CN1CCN(CCCN(Cc2nccc3c4ccccc4n(CC(=O)N4CCOCC4)c23)[C@H]2CCCc3cccnc32)CC1.

What is the InChIKey of 2-[1-[[3-(4-methylpiperazin-1-yl)propyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone?

The InChIKey is RKEAONCKABKXHL-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H45N7O2/c1-38-17-19-39(20-18-38)15-6-16-41(32-11-4-7-27-8-5-13-37-34(27)32)25-30-35-29(12-14-36-30)28-9-2-3-10-31(28)42(35)26-33(43)40-21-23-44-24-22-40/h2-3,5,8-10,12-14,32H,4,6-7,11,15-26H2,1H3/t32-/m0/s1.

What are the key properties of 2-[1-[[3-(4-methylpiperazin-1-yl)propyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone?

2-[1-[[3-(4-methylpiperazin-1-yl)propyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone has a molecular weight of 595.79 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[3-(4-methylpiperazin-1-yl)propyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 59176438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).