tert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;5,6-dimethyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;ethyl 2-methyl-3-oxobutanoate;methane;hydrochloride

C65H87ClN12O9 — CID 161250269

About tert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;5,6-dimethyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;ethyl 2-methyl-3-oxobutanoate;methane;hydrochloride

tert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;5,6-dimethyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;ethyl 2-methyl-3-oxobutanoate;methane;hydrochloride (PubChem CID 161250269) has the molecular formula C65H87ClN12O9 and a molecular weight of 1215.94 g/mol. Its IUPAC name is tert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;5,6-dimethyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;ethyl 2-methyl-3-oxobutanoate;methane;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;5,6-dimethyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;ethyl 2-methyl-3-oxobutanoate;methane;hydrochloride
• PubChem CID: 161250269
• Molecular Formula: C65H87ClN12O9
• Molecular Weight: 1215.94 g/mol
• Exact Mass: 1214.64
• IUPAC Name: tert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;5,6-dimethyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;ethyl 2-methyl-3-oxobutanoate;methane;hydrochloride
• SMILES: C.C.CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1c1cc(N)n[nH]1.CCOC(=O)C(C)C(C)=O.Cc1nc2cc([C@@H]3Cc4ccccc4CN3)[nH]n2c(=O)c1C.Cc1nc2cc([C@@H]3Cc4ccccc4CN3C(=O)OC(C)(C)C)[nH]n2c(=O)c1C.Cl
• InChI: InChI=1S/C22H26N4O3.C17H22N4O2.C17H18N4O.C7H12O3.2CH4.ClH/c1-13-14(2)23-19-11-17(24-26(19)20(13)27)18-10-15-8-6-7-9-16(15)12-25(18)21(28)29-22(3,4)5;1-17(2,3)23-16(22)21-10-12-7-5-4-6-11(12)8-14(21)13-9-15(18)20-19-13;1-10-11(2)19-16-8-15(20-21(16)17(10)22)14-7-12-5-3-4-6-13(12)9-18-14;1-4-10-7(9)5(2)6(3)8;;;/h6-9,11,18,24H,10,12H2,1-5H3;4-7,9,14H,8,10H2,1-3H3,(H3,18,19,20);3-6,8,14,18,20H,7,9H2,1-2H3;5H,4H2,1-3H3;2*1H4;1H/t18-;2*14-;;;;/m000..../s1
• InChIKey: RAFMFWPLLREUKK-JUHKGBQESA-N
• XLogP: 11.20
• TPSA: 269.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.94
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;5,6-dimethyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;ethyl 2-methyl-3-oxobutanoate;methane;hydrochloride?

The IUPAC name of tert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;5,6-dimethyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;ethyl 2-methyl-3-oxobutanoate;methane;hydrochloride (CID 161250269) is tert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;5,6-dimethyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;ethyl 2-methyl-3-oxobutanoate;methane;hydrochloride.

What is the SMILES notation for tert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;5,6-dimethyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;ethyl 2-methyl-3-oxobutanoate;methane;hydrochloride?

The canonical SMILES for tert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;5,6-dimethyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;ethyl 2-methyl-3-oxobutanoate;methane;hydrochloride is C.C.CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1c1cc(N)n[nH]1.CCOC(=O)C(C)C(C)=O.Cc1nc2cc([C@@H]3Cc4ccccc4CN3)[nH]n2c(=O)c1C.Cc1nc2cc([C@@H]3Cc4ccccc4CN3C(=O)OC(C)(C)C)[nH]n2c(=O)c1C.Cl.

What is the InChIKey of tert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;5,6-dimethyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;ethyl 2-methyl-3-oxobutanoate;methane;hydrochloride?

The InChIKey is RAFMFWPLLREUKK-JUHKGBQESA-N. The full InChI is InChI=1S/C22H26N4O3.C17H22N4O2.C17H18N4O.C7H12O3.2CH4.ClH/c1-13-14(2)23-19-11-17(24-26(19)20(13)27)18-10-15-8-6-7-9-16(15)12-25(18)21(28)29-22(3,4)5;1-17(2,3)23-16(22)21-10-12-7-5-4-6-11(12)8-14(21)13-9-15(18)20-19-13;1-10-11(2)19-16-8-15(20-21(16)17(10)22)14-7-12-5-3-4-6-13(12)9-18-14;1-4-10-7(9)5(2)6(3)8;;;/h6-9,11,18,24H,10,12H2,1-5H3;4-7,9,14H,8,10H2,1-3H3,(H3,18,19,20);3-6,8,14,18,20H,7,9H2,1-2H3;5H,4H2,1-3H3;2*1H4;1H/t18-;2*14-;;;;/m000..../s1.

What are the key properties of tert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;5,6-dimethyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;ethyl 2-methyl-3-oxobutanoate;methane;hydrochloride?

tert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;5,6-dimethyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;ethyl 2-methyl-3-oxobutanoate;methane;hydrochloride has a molecular weight of 1215.94 g/mol, XLogP of 11.20, 6 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3S)-3-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;5,6-dimethyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one;ethyl 2-methyl-3-oxobutanoate;methane;hydrochloride is sourced from PubChem (CID 161250269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).