N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide

C24H29N3O4S — CID 21092409

IUPACN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNS(=O)(=O)c1cccc3cccnc13)CC2
InChIInChI=1S/C24H29N3O4S/c1-30-21-15-19-10-14-27(17-20(19)16-22(21)31-2)13-4-3-12-26-32(28,29)23-9-5-7-18-8-6-11-25-24(18)23/h5-9,11,15-16,26H,3-4,10,12-14,17H2,1-2H3
InChIKeyVXVRNDWUPWTGKT-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.37
Rot. Bonds9

About N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide (PubChem CID 21092409) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide
PubChem CID21092409
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNS(=O)(=O)c1cccc3cccnc13)CC2
InChIInChI=1S/C24H29N3O4S/c1-30-21-15-19-10-14-27(17-20(19)16-22(21)31-2)13-4-3-12-26-32(28,29)23-9-5-7-18-8-6-11-25-24(18)23/h5-9,11,15-16,26H,3-4,10,12-14,17H2,1-2H3
InChIKeyVXVRNDWUPWTGKT-UHFFFAOYSA-N
XLogP3.37
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]quinoline-8-sulfonamide;hydrochloride
CID 21091970
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 58859297
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(trifluoromethyl)benzenesulfonamide
CID 21091930
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,1,3-benzoxadiazole-4-sulfonamide;hydrochloride
CID 140534314
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,6-difluorobenzenesulfonamide;hydrochloride
CID 21092299
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]naphthalene-2-sulfonamide
CID 21091967
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzenesulfonamide
CID 21092296
N-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,6-difluorobenzenesulfonamide;hydrochloride
CID 21092389
2-chloro-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,5-difluorobenzenesulfonamide
CID 11547409
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-difluorobenzenesulfonamide
CID 21091921
2,5-dichloro-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride
CID 21091775
4-acetyl-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide
CID 21092141

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide (CID 21092409) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide is COc1cc2c(cc1OC)CN(CCCCNS(=O)(=O)c1cccc3cccnc13)CC2.
What is the InChIKey of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide?
The InChIKey is VXVRNDWUPWTGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-30-21-15-19-10-14-27(17-20(19)16-22(21)31-2)13-4-3-12-26-32(28,29)23-9-5-7-18-8-6-11-25-24(18)23/h5-9,11,15-16,26H,3-4,10,12-14,17H2,1-2H3.
What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide?
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide has a molecular weight of 455.58 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide is sourced from PubChem (CID 21092409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).