N-[[1-[[(1-benzylindol-3-yl)methylamino]methyl]cyclohexyl]methyl]-4-methoxyquinolin-2-amine;hydrochloride

C34H39ClN4O — CID 44534818

IUPACN-[[1-[[(1-benzylindol-3-yl)methylamino]methyl]cyclohexyl]methyl]-4-methoxyquinolin-2-amine;hydrochloride
SMILESCOc1cc(NCC2(CNCc3cn(Cc4ccccc4)c4ccccc34)CCCCC2)nc2ccccc12.Cl
InChIInChI=1S/C34H38N4O.ClH/c1-39-32-20-33(37-30-16-8-6-15-29(30)32)36-25-34(18-10-3-11-19-34)24-35-21-27-23-38(22-26-12-4-2-5-13-26)31-17-9-7-14-28(27)31;/h2,4-9,12-17,20,23,35H,3,10-11,18-19,21-22,24-25H2,1H3,(H,36,37);1H
InChIKeyKAOTXERDJVAULL-UHFFFAOYSA-N
MW555.17 g/mol
LogP7.82
Rot. Bonds10

About N-[[1-[[(1-benzylindol-3-yl)methylamino]methyl]cyclohexyl]methyl]-4-methoxyquinolin-2-amine;hydrochloride

N-[[1-[[(1-benzylindol-3-yl)methylamino]methyl]cyclohexyl]methyl]-4-methoxyquinolin-2-amine;hydrochloride (PubChem CID 44534818) has the molecular formula C34H39ClN4O and a molecular weight of 555.17 g/mol. Its IUPAC name is N-[[1-[[(1-benzylindol-3-yl)methylamino]methyl]cyclohexyl]methyl]-4-methoxyquinolin-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[1-[[(1-benzylindol-3-yl)methylamino]methyl]cyclohexyl]methyl]-4-methoxyquinolin-2-amine;hydrochloride
PubChem CID44534818
Molecular FormulaC34H39ClN4O
Molecular Weight555.17 g/mol
Exact Mass554.28
IUPAC NameN-[[1-[[(1-benzylindol-3-yl)methylamino]methyl]cyclohexyl]methyl]-4-methoxyquinolin-2-amine;hydrochloride
SMILESCOc1cc(NCC2(CNCc3cn(Cc4ccccc4)c4ccccc34)CCCCC2)nc2ccccc12.Cl
InChIInChI=1S/C34H38N4O.ClH/c1-39-32-20-33(37-30-16-8-6-15-29(30)32)36-25-34(18-10-3-11-19-34)24-35-21-27-23-38(22-26-12-4-2-5-13-26)31-17-9-7-14-28(27)31;/h2,4-9,12-17,20,23,35H,3,10-11,18-19,21-22,24-25H2,1H3,(H,36,37);1H
InChIKeyKAOTXERDJVAULL-UHFFFAOYSA-N
XLogP7.82
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.17
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[1-[[(1-benzylindol-3-yl)methylamino]methyl]cyclohexyl]methyl]-4-methoxyquinolin-2-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[(1-benzylindol-3-yl)methylamino]methyl]cyclohexyl]methyl]-4-methoxyquinolin-2-amine;hydrochloride?
The IUPAC name of N-[[1-[[(1-benzylindol-3-yl)methylamino]methyl]cyclohexyl]methyl]-4-methoxyquinolin-2-amine;hydrochloride (CID 44534818) is N-[[1-[[(1-benzylindol-3-yl)methylamino]methyl]cyclohexyl]methyl]-4-methoxyquinolin-2-amine;hydrochloride.
What is the SMILES notation for N-[[1-[[(1-benzylindol-3-yl)methylamino]methyl]cyclohexyl]methyl]-4-methoxyquinolin-2-amine;hydrochloride?
The canonical SMILES for N-[[1-[[(1-benzylindol-3-yl)methylamino]methyl]cyclohexyl]methyl]-4-methoxyquinolin-2-amine;hydrochloride is COc1cc(NCC2(CNCc3cn(Cc4ccccc4)c4ccccc34)CCCCC2)nc2ccccc12.Cl.
What is the InChIKey of N-[[1-[[(1-benzylindol-3-yl)methylamino]methyl]cyclohexyl]methyl]-4-methoxyquinolin-2-amine;hydrochloride?
The InChIKey is KAOTXERDJVAULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O.ClH/c1-39-32-20-33(37-30-16-8-6-15-29(30)32)36-25-34(18-10-3-11-19-34)24-35-21-27-23-38(22-26-12-4-2-5-13-26)31-17-9-7-14-28(27)31;/h2,4-9,12-17,20,23,35H,3,10-11,18-19,21-22,24-25H2,1H3,(H,36,37);1H.
What are the key properties of N-[[1-[[(1-benzylindol-3-yl)methylamino]methyl]cyclohexyl]methyl]-4-methoxyquinolin-2-amine;hydrochloride?
N-[[1-[[(1-benzylindol-3-yl)methylamino]methyl]cyclohexyl]methyl]-4-methoxyquinolin-2-amine;hydrochloride has a molecular weight of 555.17 g/mol, XLogP of 7.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[(1-benzylindol-3-yl)methylamino]methyl]cyclohexyl]methyl]-4-methoxyquinolin-2-amine;hydrochloride is sourced from PubChem (CID 44534818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).