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

C34H39N7 — CID 59176597

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

(8S)-N-(3-piperazin-1-ylpropyl)-N-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 59176597) has the molecular formula C34H39N7 and a molecular weight of 545.74 g/mol. Its IUPAC name is (8S)-N-(3-piperazin-1-ylpropyl)-N-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: (8S)-N-(3-piperazin-1-ylpropyl)-N-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 59176597
• Molecular Formula: C34H39N7
• Molecular Weight: 545.74 g/mol
• Exact Mass: 545.33
• IUPAC Name: (8S)-N-(3-piperazin-1-ylpropyl)-N-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: c1ccc(Cn2c3ccccc3c3ccnc(CN(CCCN4CCNCC4)[C@H]4CCCc5cccnc54)c32)nc1
• InChI: InChI=1S/C34H39N7/c1-2-12-31-28(11-1)29-14-17-37-30(34(29)41(31)24-27-10-3-4-15-36-27)25-40(21-7-20-39-22-18-35-19-23-39)32-13-5-8-26-9-6-16-38-33(26)32/h1-4,6,9-12,14-17,32,35H,5,7-8,13,18-25H2/t32-/m0/s1
• InChIKey: ZNWWVFUMACKVMN-YTTGMZPUSA-N
• XLogP: 5.20
• TPSA: 62.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.74
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (8S)-N-(3-piperazin-1-ylpropyl)-N-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 59176597) is (8S)-N-(3-piperazin-1-ylpropyl)-N-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

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

The canonical SMILES for (8S)-N-(3-piperazin-1-ylpropyl)-N-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is c1ccc(Cn2c3ccccc3c3ccnc(CN(CCCN4CCNCC4)[C@H]4CCCc5cccnc54)c32)nc1.

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

The InChIKey is ZNWWVFUMACKVMN-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H39N7/c1-2-12-31-28(11-1)29-14-17-37-30(34(29)41(31)24-27-10-3-4-15-36-27)25-40(21-7-20-39-22-18-35-19-23-39)32-13-5-8-26-9-6-16-38-33(26)32/h1-4,6,9-12,14-17,32,35H,5,7-8,13,18-25H2/t32-/m0/s1.

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

(8S)-N-(3-piperazin-1-ylpropyl)-N-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 545.74 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-N-(3-piperazin-1-ylpropyl)-N-[[9-(pyridin-2-ylmethyl)pyrido[3,4-b]indol-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 59176597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).