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

C41H52N8O7 — CID 159915730

IUPACtert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;7-hydroxy-6-methyl-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1c1cc(N)n[nH]1.CCOC(=O)C(C)C(C)=O.Cc1c(O)n2nc([C@@H]3Cc4ccccc4CN3C)cc2[nH]c1=O
InChIInChI=1S/C17H18N4O2.C17H22N4O2.C7H12O3/c1-10-16(22)18-15-8-13(19-21(15)17(10)23)14-7-11-5-3-4-6-12(11)9-20(14)2;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;1-4-10-7(9)5(2)6(3)8/h3-6,8,14,23H,7,9H2,1-2H3,(H,18,22);4-7,9,14H,8,10H2,1-3H3,(H3,18,19,20);5H,4H2,1-3H3/t2*14-;/m00./s1
InChIKeyNXTHKXPQQSQIOS-VJOCCTOCSA-N
MW768.92 g/mol
LogP5.57
Rot. Bonds5

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

tert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;7-hydroxy-6-methyl-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one (PubChem CID 159915730) has the molecular formula C41H52N8O7 and a molecular weight of 768.92 g/mol. Its IUPAC name is tert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;7-hydroxy-6-methyl-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Nametert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;7-hydroxy-6-methyl-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
PubChem CID159915730
Molecular FormulaC41H52N8O7
Molecular Weight768.92 g/mol
Exact Mass768.40
IUPAC Nametert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;7-hydroxy-6-methyl-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1c1cc(N)n[nH]1.CCOC(=O)C(C)C(C)=O.Cc1c(O)n2nc([C@@H]3Cc4ccccc4CN3C)cc2[nH]c1=O
InChIInChI=1S/C17H18N4O2.C17H22N4O2.C7H12O3/c1-10-16(22)18-15-8-13(19-21(15)17(10)23)14-7-11-5-3-4-6-12(11)9-20(14)2;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;1-4-10-7(9)5(2)6(3)8/h3-6,8,14,23H,7,9H2,1-2H3,(H,18,22);4-7,9,14H,8,10H2,1-3H3,(H3,18,19,20);5H,4H2,1-3H3/t2*14-;/m00./s1
InChIKeyNXTHKXPQQSQIOS-VJOCCTOCSA-N
XLogP5.57
TPSA201.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.92
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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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;ethyl 2-methyl-3-oxobutanoate;7-hydroxy-6-methyl-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of tert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;7-hydroxy-6-methyl-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one (CID 159915730) is tert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;7-hydroxy-6-methyl-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for tert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;7-hydroxy-6-methyl-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for tert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;7-hydroxy-6-methyl-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one is CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1c1cc(N)n[nH]1.CCOC(=O)C(C)C(C)=O.Cc1c(O)n2nc([C@@H]3Cc4ccccc4CN3C)cc2[nH]c1=O.
What is the InChIKey of tert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;7-hydroxy-6-methyl-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
The InChIKey is NXTHKXPQQSQIOS-VJOCCTOCSA-N. The full InChI is InChI=1S/C17H18N4O2.C17H22N4O2.C7H12O3/c1-10-16(22)18-15-8-13(19-21(15)17(10)23)14-7-11-5-3-4-6-12(11)9-20(14)2;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;1-4-10-7(9)5(2)6(3)8/h3-6,8,14,23H,7,9H2,1-2H3,(H,18,22);4-7,9,14H,8,10H2,1-3H3,(H3,18,19,20);5H,4H2,1-3H3/t2*14-;/m00./s1.
What are the key properties of tert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;7-hydroxy-6-methyl-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one?
tert-butyl (3S)-3-(3-amino-1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;7-hydroxy-6-methyl-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one has a molecular weight of 768.92 g/mol, XLogP of 5.57, 5 rotatable bonds, 4 hydrogen bond donors, and 12 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;ethyl 2-methyl-3-oxobutanoate;7-hydroxy-6-methyl-2-[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 159915730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).