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

C35H44N6O2 — CID 59176411

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

1-morpholin-4-yl-2-[1-[[3-piperidin-4-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone (PubChem CID 59176411) has the molecular formula C35H44N6O2 and a molecular weight of 580.78 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[1-[[3-piperidin-4-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone.

Molecular Properties

• Compound Name: 1-morpholin-4-yl-2-[1-[[3-piperidin-4-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone
• PubChem CID: 59176411
• Molecular Formula: C35H44N6O2
• Molecular Weight: 580.78 g/mol
• Exact Mass: 580.35
• IUPAC Name: 1-morpholin-4-yl-2-[1-[[3-piperidin-4-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone
• SMILES: O=C(Cn1c2ccccc2c2ccnc(CN(CCCC3CCNCC3)[C@H]3CCCc4cccnc43)c21)N1CCOCC1
• InChI: InChI=1S/C35H44N6O2/c42-33(39-20-22-43-23-21-39)25-41-31-10-2-1-9-28(31)29-14-18-37-30(35(29)41)24-40(19-5-6-26-12-16-36-17-13-26)32-11-3-7-27-8-4-15-38-34(27)32/h1-2,4,8-10,14-15,18,26,32,36H,3,5-7,11-13,16-17,19-25H2/t32-/m0/s1
• InChIKey: DTWYHOJPBDJGOX-YTTGMZPUSA-N
• XLogP: 5.10
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.78
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-morpholin-4-yl-2-[1-[[3-piperidin-4-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone (CID 59176411) is 1-morpholin-4-yl-2-[1-[[3-piperidin-4-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone.

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

The canonical SMILES for 1-morpholin-4-yl-2-[1-[[3-piperidin-4-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone is O=C(Cn1c2ccccc2c2ccnc(CN(CCCC3CCNCC3)[C@H]3CCCc4cccnc43)c21)N1CCOCC1.

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

The InChIKey is DTWYHOJPBDJGOX-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H44N6O2/c42-33(39-20-22-43-23-21-39)25-41-31-10-2-1-9-28(31)29-14-18-37-30(35(29)41)24-40(19-5-6-26-12-16-36-17-13-26)32-11-3-7-27-8-4-15-38-34(27)32/h1-2,4,8-10,14-15,18,26,32,36H,3,5-7,11-13,16-17,19-25H2/t32-/m0/s1.

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

1-morpholin-4-yl-2-[1-[[3-piperidin-4-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone has a molecular weight of 580.78 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-morpholin-4-yl-2-[1-[[3-piperidin-4-ylpropyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]ethanone is sourced from PubChem (CID 59176411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).