N-[2-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]methanesulfonamide

C24H25N3O4S — CID 74539756

IUPACN-[2-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]methanesulfonamide
SMILESCCc1ncc(Cc2ccc3cccc(NS(C)(=O)=O)c3n2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C24H25N3O4S/c1-5-20-19-13-23(31-3)22(30-2)12-18(19)16(14-25-20)11-17-10-9-15-7-6-8-21(24(15)26-17)27-32(4,28)29/h6-10,12-14,27H,5,11H2,1-4H3
InChIKeyNGWOCUVASNTNTB-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.32
Rot. Bonds7

About N-[2-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]methanesulfonamide

N-[2-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]methanesulfonamide (PubChem CID 74539756) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[2-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]methanesulfonamide
PubChem CID74539756
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC NameN-[2-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]methanesulfonamide
SMILESCCc1ncc(Cc2ccc3cccc(NS(C)(=O)=O)c3n2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C24H25N3O4S/c1-5-20-19-13-23(31-3)22(30-2)12-18(19)16(14-25-20)11-17-10-9-15-7-6-8-21(24(15)26-17)27-32(4,28)29/h6-10,12-14,27H,5,11H2,1-4H3
InChIKeyNGWOCUVASNTNTB-UHFFFAOYSA-N
XLogP4.32
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]methanesulfonamide?
The IUPAC name of N-[2-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]methanesulfonamide (CID 74539756) is N-[2-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]methanesulfonamide?
The canonical SMILES for N-[2-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]methanesulfonamide is CCc1ncc(Cc2ccc3cccc(NS(C)(=O)=O)c3n2)c2cc(OC)c(OC)cc12.
What is the InChIKey of N-[2-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]methanesulfonamide?
The InChIKey is NGWOCUVASNTNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-5-20-19-13-23(31-3)22(30-2)12-18(19)16(14-25-20)11-17-10-9-15-7-6-8-21(24(15)26-17)27-32(4,28)29/h6-10,12-14,27H,5,11H2,1-4H3.
What are the key properties of N-[2-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]methanesulfonamide?
N-[2-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]methanesulfonamide has a molecular weight of 451.55 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-ethyl-6,7-dimethoxyisoquinolin-4-yl)methyl]quinolin-8-yl]methanesulfonamide is sourced from PubChem (CID 74539756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).