N-benzyl-3-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-amine

C31H31N3O3 — CID 141346176

IUPACN-benzyl-3-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-amine
SMILESCCc1ncc(Cc2cc3cc(OC)ccc3nc2NCc2ccccc2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C31H31N3O3/c1-5-27-26-17-30(37-4)29(36-3)16-25(26)23(19-32-27)14-22-13-21-15-24(35-2)11-12-28(21)34-31(22)33-18-20-9-7-6-8-10-20/h6-13,15-17,19H,5,14,18H2,1-4H3,(H,33,34)
InChIKeyQRJIHKCJDMOATH-UHFFFAOYSA-N
MW493.61 g/mol
LogP6.57
Rot. Bonds9

About N-benzyl-3-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-amine

N-benzyl-3-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-amine (PubChem CID 141346176) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-benzyl-3-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-amine.

Molecular Properties

Compound NameN-benzyl-3-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-amine
PubChem CID141346176
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC NameN-benzyl-3-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-amine
SMILESCCc1ncc(Cc2cc3cc(OC)ccc3nc2NCc2ccccc2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C31H31N3O3/c1-5-27-26-17-30(37-4)29(36-3)16-25(26)23(19-32-27)14-22-13-21-15-24(35-2)11-12-28(21)34-31(22)33-18-20-9-7-6-8-10-20/h6-13,15-17,19H,5,14,18H2,1-4H3,(H,33,34)
InChIKeyQRJIHKCJDMOATH-UHFFFAOYSA-N
XLogP6.57
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-benzyl-3-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-amine with MolForge

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Related Compounds

4-[(2-azido-6-methoxyquinolin-3-yl)methyl]-1-ethyl-6,7-dimethoxyisoquinoline
CID 150297354
1-ethyl-6,7-dimethoxy-4-(quinolin-3-ylmethyl)isoquinoline
CID 74539265
2-[3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-yl]oxyacetonitrile;dihydrochloride
CID 74539193
1-ethyl-6,7-dimethoxy-4-[[6-(trifluoromethylsulfanyloxy)quinolin-3-yl]methyl]isoquinoline
CID 144620267
2-N,4-N-dibenzyl-7-methoxyquinazoline-2,4-diamine
CID 46850885
6-methoxy-N,3-dipropylquinolin-2-amine
CID 63523658
N-benzyl-2-chloro-5-ethylpyrimidin-4-amine
CID 122630775
2-benzyl-N-[(2,5-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 69221521
N-benzyl-6-iodo-7-methoxyisoquinolin-1-amine
CID 22631323
2-benzyl-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine
CID 69221588
N-[(4-ethylphenyl)methyl]-6-methoxyquinazolin-4-amine
CID 167659658
2-(1-benzyl-6,7-dimethoxyisoquinolin-4-yl)acetonitrile
CID 141101288

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-amine?
The IUPAC name of N-benzyl-3-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-amine (CID 141346176) is N-benzyl-3-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-amine.
What is the SMILES notation for N-benzyl-3-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-amine?
The canonical SMILES for N-benzyl-3-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-amine is CCc1ncc(Cc2cc3cc(OC)ccc3nc2NCc2ccccc2)c2cc(OC)c(OC)cc12.
What is the InChIKey of N-benzyl-3-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-amine?
The InChIKey is QRJIHKCJDMOATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-5-27-26-17-30(37-4)29(36-3)16-25(26)23(19-32-27)14-22-13-21-15-24(35-2)11-12-28(21)34-31(22)33-18-20-9-7-6-8-10-20/h6-13,15-17,19H,5,14,18H2,1-4H3,(H,33,34).
What are the key properties of N-benzyl-3-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-amine?
N-benzyl-3-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-amine has a molecular weight of 493.61 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-amine is sourced from PubChem (CID 141346176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).