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

C24H33N3O6S — CID 71956206

IUPACN-tert-butyl-6,7-dimethoxy-1-[[(4-methoxyphenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)NCC2c3cc(OC)c(OC)cc3CCN2C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C24H33N3O6S/c1-24(2,3)26-23(28)27-12-11-16-13-21(32-5)22(33-6)14-19(16)20(27)15-25-34(29,30)18-9-7-17(31-4)8-10-18/h7-10,13-14,20,25H,11-12,15H2,1-6H3,(H,26,28)
InChIKeyKCICWBKHWHSCSY-UHFFFAOYSA-N
MW491.61 g/mol
LogP3.10
Rot. Bonds7

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

N-tert-butyl-6,7-dimethoxy-1-[[(4-methoxyphenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 71956206) has the molecular formula C24H33N3O6S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-tert-butyl-6,7-dimethoxy-1-[[(4-methoxyphenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-6,7-dimethoxy-1-[[(4-methoxyphenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID71956206
Molecular FormulaC24H33N3O6S
Molecular Weight491.61 g/mol
Exact Mass491.21
IUPAC NameN-tert-butyl-6,7-dimethoxy-1-[[(4-methoxyphenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)NCC2c3cc(OC)c(OC)cc3CCN2C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C24H33N3O6S/c1-24(2,3)26-23(28)27-12-11-16-13-21(32-5)22(33-6)14-19(16)20(27)15-25-34(29,30)18-9-7-17(31-4)8-10-18/h7-10,13-14,20,25H,11-12,15H2,1-6H3,(H,26,28)
InChIKeyKCICWBKHWHSCSY-UHFFFAOYSA-N
XLogP3.10
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6,7-dimethoxy-1-[[(4-methylphenyl)sulfonylamino]methyl]-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42825754
(1S)-N-tert-butyl-6,7-dimethoxy-1-[[(4-methylphenyl)carbamoylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93144933
(1R)-6,7-dimethoxy-1-[[(4-methoxybenzoyl)amino]methyl]-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148368
(1R)-1-[(tert-butylcarbamoylamino)methyl]-N-(4-ethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93151463
methyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46274604
6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3726602
(2R)-2-[[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-3-methylbutanoic acid
CID 95118360
methyl 4-[[2-(tert-butylcarbamothioyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 3630644
N-(4-chlorophenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 5070807
N-[[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide
CID 93148289
methyl 4-[[2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 5008618
methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 29220387

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6,7-dimethoxy-1-[[(4-methoxyphenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-tert-butyl-6,7-dimethoxy-1-[[(4-methoxyphenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 71956206) is N-tert-butyl-6,7-dimethoxy-1-[[(4-methoxyphenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-tert-butyl-6,7-dimethoxy-1-[[(4-methoxyphenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-tert-butyl-6,7-dimethoxy-1-[[(4-methoxyphenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1ccc(S(=O)(=O)NCC2c3cc(OC)c(OC)cc3CCN2C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-6,7-dimethoxy-1-[[(4-methoxyphenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is KCICWBKHWHSCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6S/c1-24(2,3)26-23(28)27-12-11-16-13-21(32-5)22(33-6)14-19(16)20(27)15-25-34(29,30)18-9-7-17(31-4)8-10-18/h7-10,13-14,20,25H,11-12,15H2,1-6H3,(H,26,28).
What are the key properties of N-tert-butyl-6,7-dimethoxy-1-[[(4-methoxyphenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-tert-butyl-6,7-dimethoxy-1-[[(4-methoxyphenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 491.61 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6,7-dimethoxy-1-[[(4-methoxyphenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 71956206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).