4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1,3-thiazole-5-carboxylic acid

C20H23N3O5S — CID 89120884

IUPAC4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NC(=O)c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)sc1C(=O)O
InChIInChI=1S/C20H23N3O5S/c1-11-15(17(25)26)29-18(21-11)22-16(24)13-5-6-14-10-23(8-7-12(14)9-13)19(27)28-20(2,3)4/h5-6,9H,7-8,10H2,1-4H3,(H,25,26)(H,21,22,24)
InChIKeyHALGUFKLNCANOI-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.70
Rot. Bonds3

About 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 89120884) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1,3-thiazole-5-carboxylic acid
PubChem CID89120884
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NC(=O)c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)sc1C(=O)O
InChIInChI=1S/C20H23N3O5S/c1-11-15(17(25)26)29-18(21-11)22-16(24)13-5-6-14-10-23(8-7-12(14)9-13)19(27)28-20(2,3)4/h5-6,9H,7-8,10H2,1-4H3,(H,25,26)(H,21,22,24)
InChIKeyHALGUFKLNCANOI-UHFFFAOYSA-N
XLogP3.70
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1,3-thiazole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 2-[(3,4-dimethylbenzoyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 24631594
tert-butyl 6-[(4-aminophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90105359
tert-butyl 6-[[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 68764788
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 7-(methylcarbamoyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 131866233
methyl 4-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1,3-thiazole-5-carboxylate
CID 44922171
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 2-[(6-methylpyridine-3-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 36769131
tert-butyl 6-[[1-[(4-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 68709812
tert-butyl 6-[(4-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935863
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1,3-thiazole-5-carboxylic acid (CID 89120884) is 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1,3-thiazole-5-carboxylic acid is Cc1nc(NC(=O)c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is HALGUFKLNCANOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-11-15(17(25)26)29-18(21-11)22-16(24)13-5-6-14-10-23(8-7-12(14)9-13)19(27)28-20(2,3)4/h5-6,9H,7-8,10H2,1-4H3,(H,25,26)(H,21,22,24).
What are the key properties of 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 417.49 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 89120884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).