(8S)-N-[[9-(2-morpholin-4-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine

C34H45N7O — CID 59176516

About (8S)-N-[[9-(2-morpholin-4-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine

(8S)-N-[[9-(2-morpholin-4-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 59176516) has the molecular formula C34H45N7O and a molecular weight of 567.78 g/mol. Its IUPAC name is (8S)-N-[[9-(2-morpholin-4-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: (8S)-N-[[9-(2-morpholin-4-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 59176516
• Molecular Formula: C34H45N7O
• Molecular Weight: 567.78 g/mol
• Exact Mass: 567.37
• IUPAC Name: (8S)-N-[[9-(2-morpholin-4-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1nccc2c3ccccc3n(CCN3CCOCC3)c12
• InChI: InChI=1S/C34H45N7O/c1-2-9-31-28(8-1)29-11-13-36-30(34(29)41(31)21-20-39-22-24-42-25-23-39)26-40(17-5-16-38-18-14-35-15-19-38)32-10-3-6-27-7-4-12-37-33(27)32/h1-2,4,7-9,11-13,32,35H,3,5-6,10,14-26H2/t32-/m0/s1
• InChIKey: GXPPYEGXOSWLLT-YTTGMZPUSA-N
• XLogP: 4.09
• TPSA: 61.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.78
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (8S)-N-[[9-(2-morpholin-4-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine (CID 59176516) is (8S)-N-[[9-(2-morpholin-4-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine.

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

The canonical SMILES for (8S)-N-[[9-(2-morpholin-4-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine is c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1nccc2c3ccccc3n(CCN3CCOCC3)c12.

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

The InChIKey is GXPPYEGXOSWLLT-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H45N7O/c1-2-9-31-28(8-1)29-11-13-36-30(34(29)41(31)21-20-39-22-24-42-25-23-39)26-40(17-5-16-38-18-14-35-15-19-38)32-10-3-6-27-7-4-12-37-33(27)32/h1-2,4,7-9,11-13,32,35H,3,5-6,10,14-26H2/t32-/m0/s1.

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

(8S)-N-[[9-(2-morpholin-4-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 567.78 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-N-[[9-(2-morpholin-4-ylethyl)pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 59176516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).