6,7-dimethoxy-1-[[(4-methylphenyl)sulfonylamino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C23H31N3O5S — CID 42825754

IUPAC6,7-dimethoxy-1-[[(4-methylphenyl)sulfonylamino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCCNC(=O)N1CCc2cc(OC)c(OC)cc2C1CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H31N3O5S/c1-5-11-24-23(27)26-12-10-17-13-21(30-3)22(31-4)14-19(17)20(26)15-25-32(28,29)18-8-6-16(2)7-9-18/h6-9,13-14,20,25H,5,10-12,15H2,1-4H3,(H,24,27)
InChIKeyGHRKHDBDLMHVKK-UHFFFAOYSA-N
MW461.58 g/mol
LogP3.01
Rot. Bonds8

About 6,7-dimethoxy-1-[[(4-methylphenyl)sulfonylamino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

6,7-dimethoxy-1-[[(4-methylphenyl)sulfonylamino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 42825754) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is 6,7-dimethoxy-1-[[(4-methylphenyl)sulfonylamino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name6,7-dimethoxy-1-[[(4-methylphenyl)sulfonylamino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID42825754
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name6,7-dimethoxy-1-[[(4-methylphenyl)sulfonylamino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCCNC(=O)N1CCc2cc(OC)c(OC)cc2C1CNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H31N3O5S/c1-5-11-24-23(27)26-12-10-17-13-21(30-3)22(31-4)14-19(17)20(26)15-25-32(28,29)18-8-6-16(2)7-9-18/h6-9,13-14,20,25H,5,10-12,15H2,1-4H3,(H,24,27)
InChIKeyGHRKHDBDLMHVKK-UHFFFAOYSA-N
XLogP3.01
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6,7-dimethoxy-1-[[(4-methylphenyl)sulfonylamino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-tert-butyl-6,7-dimethoxy-1-[[(4-methoxyphenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71956206
N-ethyl-6,7-dimethoxy-1-[(propylcarbamoylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71956443
(1S)-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148392
6,7-dimethoxy-1-phenyl-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599232
(1S)-N-tert-butyl-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93144933
(1S)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93144949
(1R)-6,7-dimethoxy-N-(2-methoxyphenyl)-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93144950
(1R)-6,7-dimethoxy-N-(4-methylphenyl)-1-[(thiophene-2-carbonylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148092
(1R)-1-[[(3-fluorobenzoyl)amino]methyl]-6,7-dimethoxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148096
(1R)-6,7-dimethoxy-1-[[(4-methoxybenzoyl)amino]methyl]-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148368
1-[1-(cyclopentanecarbonylamino)propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42827010
1-[1-[(2-chlorobenzoyl)amino]propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42827007

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-[[(4-methylphenyl)sulfonylamino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 6,7-dimethoxy-1-[[(4-methylphenyl)sulfonylamino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 42825754) is 6,7-dimethoxy-1-[[(4-methylphenyl)sulfonylamino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 6,7-dimethoxy-1-[[(4-methylphenyl)sulfonylamino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 6,7-dimethoxy-1-[[(4-methylphenyl)sulfonylamino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCCNC(=O)N1CCc2cc(OC)c(OC)cc2C1CNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 6,7-dimethoxy-1-[[(4-methylphenyl)sulfonylamino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is GHRKHDBDLMHVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-5-11-24-23(27)26-12-10-17-13-21(30-3)22(31-4)14-19(17)20(26)15-25-32(28,29)18-8-6-16(2)7-9-18/h6-9,13-14,20,25H,5,10-12,15H2,1-4H3,(H,24,27).
What are the key properties of 6,7-dimethoxy-1-[[(4-methylphenyl)sulfonylamino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
6,7-dimethoxy-1-[[(4-methylphenyl)sulfonylamino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 461.58 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-[[(4-methylphenyl)sulfonylamino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 42825754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).