bis(3-(3-tert-butylpyrazol-1-id-5-yl)-6-propan-2-ylisoquinoline);3-(5-tert-butyl-1H-pyrazol-3-yl)-6-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(6-propan-2-ylisoquinolin-3-yl)pent-1-en-3-one;methyl 6-propan-2-ylisoquinoline-3-carboxylate;platinum(2+);6-propan-2-ylisoquinoline-3-carboxylic acid

C103H118N12O6Pt — CID 158757073

IUPACbis(3-(3-tert-butylpyrazol-1-id-5-yl)-6-propan-2-ylisoquinoline);3-(5-tert-butyl-1H-pyrazol-3-yl)-6-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(6-propan-2-ylisoquinolin-3-yl)pent-1-en-3-one;methyl 6-propan-2-ylisoquinoline-3-carboxylate;platinum(2+);6-propan-2-ylisoquinoline-3-carboxylic acid
SMILESCC(C)c1ccc2cnc(-c3cc(C(C)(C)C)[nH]n3)cc2c1.CC(C)c1ccc2cnc(-c3cc(C(C)(C)C)n[n-]3)cc2c1.CC(C)c1ccc2cnc(-c3cc(C(C)(C)C)n[n-]3)cc2c1.CC(C)c1ccc2cnc(C(=O)O)cc2c1.CC(C)c1ccc2cnc(C(O)=CC(=O)C(C)(C)C)cc2c1.COC(=O)c1cc2cc(C(C)C)ccc2cn1.[Pt+2]
InChIInChI=1S/C19H23N3.2C19H22N3.C19H23NO2.C14H15NO2.C13H13NO2.Pt/c3*1-12(2)13-6-7-14-11-20-16(9-15(14)8-13)17-10-18(22-21-17)19(3,4)5;1-12(2)13-6-7-14-11-20-16(9-15(14)8-13)17(21)10-18(22)19(3,4)5;1-9(2)10-4-5-11-8-15-13(14(16)17-3)7-12(11)6-10;1-8(2)9-3-4-10-7-14-12(13(15)16)6-11(10)5-9;/h6-12H,1-5H3,(H,21,22);2*6-12H,1-5H3;6-12,21H,1-5H3;4-9H,1-3H3;3-8H,1-2H3,(H,15,16);/q;2*-1;;;;+2
InChIKeyDWSPEGRBNIWQLR-UHFFFAOYSA-N
MW1815.23 g/mol
LogP25.47
Rot. Bonds13

About bis(3-(3-tert-butylpyrazol-1-id-5-yl)-6-propan-2-ylisoquinoline);3-(5-tert-butyl-1H-pyrazol-3-yl)-6-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(6-propan-2-ylisoquinolin-3-yl)pent-1-en-3-one;methyl 6-propan-2-ylisoquinoline-3-carboxylate;platinum(2+);6-propan-2-ylisoquinoline-3-carboxylic acid

bis(3-(3-tert-butylpyrazol-1-id-5-yl)-6-propan-2-ylisoquinoline);3-(5-tert-butyl-1H-pyrazol-3-yl)-6-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(6-propan-2-ylisoquinolin-3-yl)pent-1-en-3-one;methyl 6-propan-2-ylisoquinoline-3-carboxylate;platinum(2+);6-propan-2-ylisoquinoline-3-carboxylic acid (PubChem CID 158757073) has the molecular formula C103H118N12O6Pt and a molecular weight of 1815.23 g/mol. Its IUPAC name is bis(3-(3-tert-butylpyrazol-1-id-5-yl)-6-propan-2-ylisoquinoline);3-(5-tert-butyl-1H-pyrazol-3-yl)-6-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(6-propan-2-ylisoquinolin-3-yl)pent-1-en-3-one;methyl 6-propan-2-ylisoquinoline-3-carboxylate;platinum(2+);6-propan-2-ylisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Namebis(3-(3-tert-butylpyrazol-1-id-5-yl)-6-propan-2-ylisoquinoline);3-(5-tert-butyl-1H-pyrazol-3-yl)-6-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(6-propan-2-ylisoquinolin-3-yl)pent-1-en-3-one;methyl 6-propan-2-ylisoquinoline-3-carboxylate;platinum(2+);6-propan-2-ylisoquinoline-3-carboxylic acid
PubChem CID158757073
Molecular FormulaC103H118N12O6Pt
Molecular Weight1815.23 g/mol
Exact Mass1813.89
IUPAC Namebis(3-(3-tert-butylpyrazol-1-id-5-yl)-6-propan-2-ylisoquinoline);3-(5-tert-butyl-1H-pyrazol-3-yl)-6-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(6-propan-2-ylisoquinolin-3-yl)pent-1-en-3-one;methyl 6-propan-2-ylisoquinoline-3-carboxylate;platinum(2+);6-propan-2-ylisoquinoline-3-carboxylic acid
SMILESCC(C)c1ccc2cnc(-c3cc(C(C)(C)C)[nH]n3)cc2c1.CC(C)c1ccc2cnc(-c3cc(C(C)(C)C)n[n-]3)cc2c1.CC(C)c1ccc2cnc(-c3cc(C(C)(C)C)n[n-]3)cc2c1.CC(C)c1ccc2cnc(C(=O)O)cc2c1.CC(C)c1ccc2cnc(C(O)=CC(=O)C(C)(C)C)cc2c1.COC(=O)c1cc2cc(C(C)C)ccc2cn1.[Pt+2]
InChIInChI=1S/C19H23N3.2C19H22N3.C19H23NO2.C14H15NO2.C13H13NO2.Pt/c3*1-12(2)13-6-7-14-11-20-16(9-15(14)8-13)17-10-18(22-21-17)19(3,4)5;1-12(2)13-6-7-14-11-20-16(9-15(14)8-13)17(21)10-18(22)19(3,4)5;1-9(2)10-4-5-11-8-15-13(14(16)17-3)7-12(11)6-10;1-8(2)9-3-4-10-7-14-12(13(15)16)6-11(10)5-9;/h6-12H,1-5H3,(H,21,22);2*6-12H,1-5H3;6-12,21H,1-5H3;4-9H,1-3H3;3-8H,1-2H3,(H,15,16);/q;2*-1;;;;+2
InChIKeyDWSPEGRBNIWQLR-UHFFFAOYSA-N
XLogP25.47
TPSA260.90 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001815.23
LogP ≤ 525.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(3-(3-tert-butylpyrazol-1-id-5-yl)-6-propan-2-ylisoquinoline);3-(5-tert-butyl-1H-pyrazol-3-yl)-6-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(6-propan-2-ylisoquinolin-3-yl)pent-1-en-3-one;methyl 6-propan-2-ylisoquinoline-3-carboxylate;platinum(2+);6-propan-2-ylisoquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(3-(3-tert-butylpyrazol-1-id-5-yl)-6-propan-2-ylisoquinoline);3-(5-tert-butyl-1H-pyrazol-3-yl)-6-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(6-propan-2-ylisoquinolin-3-yl)pent-1-en-3-one;methyl 6-propan-2-ylisoquinoline-3-carboxylate;platinum(2+);6-propan-2-ylisoquinoline-3-carboxylic acid?
The IUPAC name of bis(3-(3-tert-butylpyrazol-1-id-5-yl)-6-propan-2-ylisoquinoline);3-(5-tert-butyl-1H-pyrazol-3-yl)-6-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(6-propan-2-ylisoquinolin-3-yl)pent-1-en-3-one;methyl 6-propan-2-ylisoquinoline-3-carboxylate;platinum(2+);6-propan-2-ylisoquinoline-3-carboxylic acid (CID 158757073) is bis(3-(3-tert-butylpyrazol-1-id-5-yl)-6-propan-2-ylisoquinoline);3-(5-tert-butyl-1H-pyrazol-3-yl)-6-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(6-propan-2-ylisoquinolin-3-yl)pent-1-en-3-one;methyl 6-propan-2-ylisoquinoline-3-carboxylate;platinum(2+);6-propan-2-ylisoquinoline-3-carboxylic acid.
What is the SMILES notation for bis(3-(3-tert-butylpyrazol-1-id-5-yl)-6-propan-2-ylisoquinoline);3-(5-tert-butyl-1H-pyrazol-3-yl)-6-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(6-propan-2-ylisoquinolin-3-yl)pent-1-en-3-one;methyl 6-propan-2-ylisoquinoline-3-carboxylate;platinum(2+);6-propan-2-ylisoquinoline-3-carboxylic acid?
The canonical SMILES for bis(3-(3-tert-butylpyrazol-1-id-5-yl)-6-propan-2-ylisoquinoline);3-(5-tert-butyl-1H-pyrazol-3-yl)-6-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(6-propan-2-ylisoquinolin-3-yl)pent-1-en-3-one;methyl 6-propan-2-ylisoquinoline-3-carboxylate;platinum(2+);6-propan-2-ylisoquinoline-3-carboxylic acid is CC(C)c1ccc2cnc(-c3cc(C(C)(C)C)[nH]n3)cc2c1.CC(C)c1ccc2cnc(-c3cc(C(C)(C)C)n[n-]3)cc2c1.CC(C)c1ccc2cnc(-c3cc(C(C)(C)C)n[n-]3)cc2c1.CC(C)c1ccc2cnc(C(=O)O)cc2c1.CC(C)c1ccc2cnc(C(O)=CC(=O)C(C)(C)C)cc2c1.COC(=O)c1cc2cc(C(C)C)ccc2cn1.[Pt+2].
What is the InChIKey of bis(3-(3-tert-butylpyrazol-1-id-5-yl)-6-propan-2-ylisoquinoline);3-(5-tert-butyl-1H-pyrazol-3-yl)-6-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(6-propan-2-ylisoquinolin-3-yl)pent-1-en-3-one;methyl 6-propan-2-ylisoquinoline-3-carboxylate;platinum(2+);6-propan-2-ylisoquinoline-3-carboxylic acid?
The InChIKey is DWSPEGRBNIWQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3.2C19H22N3.C19H23NO2.C14H15NO2.C13H13NO2.Pt/c3*1-12(2)13-6-7-14-11-20-16(9-15(14)8-13)17-10-18(22-21-17)19(3,4)5;1-12(2)13-6-7-14-11-20-16(9-15(14)8-13)17(21)10-18(22)19(3,4)5;1-9(2)10-4-5-11-8-15-13(14(16)17-3)7-12(11)6-10;1-8(2)9-3-4-10-7-14-12(13(15)16)6-11(10)5-9;/h6-12H,1-5H3,(H,21,22);2*6-12H,1-5H3;6-12,21H,1-5H3;4-9H,1-3H3;3-8H,1-2H3,(H,15,16);/q;2*-1;;;;+2.
What are the key properties of bis(3-(3-tert-butylpyrazol-1-id-5-yl)-6-propan-2-ylisoquinoline);3-(5-tert-butyl-1H-pyrazol-3-yl)-6-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(6-propan-2-ylisoquinolin-3-yl)pent-1-en-3-one;methyl 6-propan-2-ylisoquinoline-3-carboxylate;platinum(2+);6-propan-2-ylisoquinoline-3-carboxylic acid?
bis(3-(3-tert-butylpyrazol-1-id-5-yl)-6-propan-2-ylisoquinoline);3-(5-tert-butyl-1H-pyrazol-3-yl)-6-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(6-propan-2-ylisoquinolin-3-yl)pent-1-en-3-one;methyl 6-propan-2-ylisoquinoline-3-carboxylate;platinum(2+);6-propan-2-ylisoquinoline-3-carboxylic acid has a molecular weight of 1815.23 g/mol, XLogP of 25.47, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(3-tert-butylpyrazol-1-id-5-yl)-6-propan-2-ylisoquinoline);3-(5-tert-butyl-1H-pyrazol-3-yl)-6-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(6-propan-2-ylisoquinolin-3-yl)pent-1-en-3-one;methyl 6-propan-2-ylisoquinoline-3-carboxylate;platinum(2+);6-propan-2-ylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 158757073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).