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

C35H40N6 — CID 59176639

IUPAC(8S)-N-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1ccc(Cn2c3ccccc3c3ccnc(CN(CCCN4CCNCC4)[C@H]4CCCc5cccnc54)c32)cc1
InChIInChI=1S/C35H40N6/c1-2-9-27(10-3-1)25-41-32-14-5-4-13-29(32)30-16-18-37-31(35(30)41)26-40(22-8-21-39-23-19-36-20-24-39)33-15-6-11-28-12-7-17-38-34(28)33/h1-5,7,9-10,12-14,16-18,33,36H,6,8,11,15,19-26H2/t33-/m0/s1
InChIKeyFISURVXVMMHVJY-XIFFEERXSA-N
MW544.75 g/mol
LogP5.81
Rot. Bonds9

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

(8S)-N-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 59176639) has the molecular formula C35H40N6 and a molecular weight of 544.75 g/mol. Its IUPAC name is (8S)-N-[(9-benzylpyrido[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-benzylpyrido[3,4-b]indol-1-yl)methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID59176639
Molecular FormulaC35H40N6
Molecular Weight544.75 g/mol
Exact Mass544.33
IUPAC Name(8S)-N-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1ccc(Cn2c3ccccc3c3ccnc(CN(CCCN4CCNCC4)[C@H]4CCCc5cccnc54)c32)cc1
InChIInChI=1S/C35H40N6/c1-2-9-27(10-3-1)25-41-32-14-5-4-13-29(32)30-16-18-37-31(35(30)41)26-40(22-8-21-39-23-19-36-20-24-39)33-15-6-11-28-12-7-17-38-34(28)33/h1-5,7,9-10,12-14,16-18,33,36H,6,8,11,15,19-26H2/t33-/m0/s1
InChIKeyFISURVXVMMHVJY-XIFFEERXSA-N
XLogP5.81
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.75
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(9-benzylpyrido[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-benzylpyrido[3,4-b]indol-1-yl)methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine (CID 59176639) is (8S)-N-[(9-benzylpyrido[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-benzylpyrido[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-benzylpyrido[3,4-b]indol-1-yl)methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine is c1ccc(Cn2c3ccccc3c3ccnc(CN(CCCN4CCNCC4)[C@H]4CCCc5cccnc54)c32)cc1.
What is the InChIKey of (8S)-N-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is FISURVXVMMHVJY-XIFFEERXSA-N. The full InChI is InChI=1S/C35H40N6/c1-2-9-27(10-3-1)25-41-32-14-5-4-13-29(32)30-16-18-37-31(35(30)41)26-40(22-8-21-39-23-19-36-20-24-39)33-15-6-11-28-12-7-17-38-34(28)33/h1-5,7,9-10,12-14,16-18,33,36H,6,8,11,15,19-26H2/t33-/m0/s1.
What are the key properties of (8S)-N-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-N-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 544.75 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]-N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 59176639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).