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

C35H46N6O — CID 59176553

IUPAC(8S)-N-[[9-[2-(oxan-4-yl)ethyl]pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1nccc2c3ccccc3n(CCC3CCOCC3)c12
InChIInChI=1S/C35H46N6O/c1-2-9-32-29(8-1)30-11-16-37-31(35(30)41(32)21-12-27-13-24-42-25-14-27)26-40(20-5-19-39-22-17-36-18-23-39)33-10-3-6-28-7-4-15-38-34(28)33/h1-2,4,7-9,11,15-16,27,33,36H,3,5-6,10,12-14,17-26H2/t33-/m0/s1
InChIKeyIBIHADAFGHQXNB-XIFFEERXSA-N
MW566.79 g/mol
LogP5.58
Rot. Bonds10

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

(8S)-N-[[9-[2-(oxan-4-yl)ethyl]pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 59176553) has the molecular formula C35H46N6O and a molecular weight of 566.79 g/mol. Its IUPAC name is (8S)-N-[[9-[2-(oxan-4-yl)ethyl]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-(oxan-4-yl)ethyl]pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID59176553
Molecular FormulaC35H46N6O
Molecular Weight566.79 g/mol
Exact Mass566.37
IUPAC Name(8S)-N-[[9-[2-(oxan-4-yl)ethyl]pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1nccc2c3ccccc3n(CCC3CCOCC3)c12
InChIInChI=1S/C35H46N6O/c1-2-9-32-29(8-1)30-11-16-37-31(35(30)41(32)21-12-27-13-24-42-25-14-27)26-40(20-5-19-39-22-17-36-18-23-39)33-10-3-6-28-7-4-15-38-34(28)33/h1-2,4,7-9,11,15-16,27,33,36H,3,5-6,10,12-14,17-26H2/t33-/m0/s1
InChIKeyIBIHADAFGHQXNB-XIFFEERXSA-N
XLogP5.58
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8S)-N-[[9-[2-(oxan-4-yl)ethyl]pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[[9-[2-(oxan-4-yl)ethyl]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-(oxan-4-yl)ethyl]pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine (CID 59176553) is (8S)-N-[[9-[2-(oxan-4-yl)ethyl]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-(oxan-4-yl)ethyl]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-(oxan-4-yl)ethyl]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(CCC3CCOCC3)c12.
What is the InChIKey of (8S)-N-[[9-[2-(oxan-4-yl)ethyl]pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is IBIHADAFGHQXNB-XIFFEERXSA-N. The full InChI is InChI=1S/C35H46N6O/c1-2-9-32-29(8-1)30-11-16-37-31(35(30)41(32)21-12-27-13-24-42-25-14-27)26-40(20-5-19-39-22-17-36-18-23-39)33-10-3-6-28-7-4-15-38-34(28)33/h1-2,4,7-9,11,15-16,27,33,36H,3,5-6,10,12-14,17-26H2/t33-/m0/s1.
What are the key properties of (8S)-N-[[9-[2-(oxan-4-yl)ethyl]pyrido[3,4-b]indol-1-yl]methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-N-[[9-[2-(oxan-4-yl)ethyl]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 566.79 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[[9-[2-(oxan-4-yl)ethyl]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 59176553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).