methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;hydrochloride

C57H55ClN10O5S2 — CID 159125993

IUPACmethyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;hydrochloride
SMILESCOC(=O)c1ccc2c(c1)CNCC2.Cl.NC(=O)c1ccc2c(c1)CCN(c1ncc(Cc3ccc(-n4cccn4)cc3)s1)C2.O=C(O)c1ccc2c(c1)CCN(c1ncc(Cc3ccc(-n4cccn4)cc3)s1)C2
InChIInChI=1S/C23H21N5OS.C23H20N4O2S.C11H13NO2.ClH/c24-22(29)18-4-5-19-15-27(11-8-17(19)13-18)23-25-14-21(30-23)12-16-2-6-20(7-3-16)28-10-1-9-26-28;28-22(29)18-4-5-19-15-26(11-8-17(19)13-18)23-24-14-21(30-23)12-16-2-6-20(7-3-16)27-10-1-9-25-27;1-14-11(13)9-3-2-8-4-5-12-7-10(8)6-9;/h1-7,9-10,13-14H,8,11-12,15H2,(H2,24,29);1-7,9-10,13-14H,8,11-12,15H2,(H,28,29);2-3,6,12H,4-5,7H2,1H3;1H
InChIKeyFYQJMRGARHQRNQ-UHFFFAOYSA-N
MW1059.72 g/mol
LogP9.30
Rot. Bonds11

About methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;hydrochloride

methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;hydrochloride (PubChem CID 159125993) has the molecular formula C57H55ClN10O5S2 and a molecular weight of 1059.72 g/mol. Its IUPAC name is methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;hydrochloride.

Molecular Properties

Compound Namemethyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;hydrochloride
PubChem CID159125993
Molecular FormulaC57H55ClN10O5S2
Molecular Weight1059.72 g/mol
Exact Mass1058.35
IUPAC Namemethyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;hydrochloride
SMILESCOC(=O)c1ccc2c(c1)CNCC2.Cl.NC(=O)c1ccc2c(c1)CCN(c1ncc(Cc3ccc(-n4cccn4)cc3)s1)C2.O=C(O)c1ccc2c(c1)CCN(c1ncc(Cc3ccc(-n4cccn4)cc3)s1)C2
InChIInChI=1S/C23H21N5OS.C23H20N4O2S.C11H13NO2.ClH/c24-22(29)18-4-5-19-15-27(11-8-17(19)13-18)23-25-14-21(30-23)12-16-2-6-20(7-3-16)28-10-1-9-26-28;28-22(29)18-4-5-19-15-26(11-8-17(19)13-18)23-24-14-21(30-23)12-16-2-6-20(7-3-16)27-10-1-9-25-27;1-14-11(13)9-3-2-8-4-5-12-7-10(8)6-9;/h1-7,9-10,13-14H,8,11-12,15H2,(H2,24,29);1-7,9-10,13-14H,8,11-12,15H2,(H,28,29);2-3,6,12H,4-5,7H2,1H3;1H
InChIKeyFYQJMRGARHQRNQ-UHFFFAOYSA-N
XLogP9.30
TPSA186.62 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.72
LogP ≤ 59.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;hydrochloride?
The IUPAC name of methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;hydrochloride (CID 159125993) is methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;hydrochloride.
What is the SMILES notation for methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;hydrochloride?
The canonical SMILES for methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;hydrochloride is COC(=O)c1ccc2c(c1)CNCC2.Cl.NC(=O)c1ccc2c(c1)CCN(c1ncc(Cc3ccc(-n4cccn4)cc3)s1)C2.O=C(O)c1ccc2c(c1)CCN(c1ncc(Cc3ccc(-n4cccn4)cc3)s1)C2.
What is the InChIKey of methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;hydrochloride?
The InChIKey is FYQJMRGARHQRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS.C23H20N4O2S.C11H13NO2.ClH/c24-22(29)18-4-5-19-15-27(11-8-17(19)13-18)23-25-14-21(30-23)12-16-2-6-20(7-3-16)28-10-1-9-26-28;28-22(29)18-4-5-19-15-26(11-8-17(19)13-18)23-24-14-21(30-23)12-16-2-6-20(7-3-16)27-10-1-9-25-27;1-14-11(13)9-3-2-8-4-5-12-7-10(8)6-9;/h1-7,9-10,13-14H,8,11-12,15H2,(H2,24,29);1-7,9-10,13-14H,8,11-12,15H2,(H,28,29);2-3,6,12H,4-5,7H2,1H3;1H.
What are the key properties of methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;hydrochloride?
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;hydrochloride has a molecular weight of 1059.72 g/mol, XLogP of 9.30, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;hydrochloride is sourced from PubChem (CID 159125993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).