bis(1-(3-tert-butylpyrazol-1-id-5-yl)-7-propan-2-ylisoquinoline);1-(5-tert-butyl-1H-pyrazol-3-yl)-7-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(7-propan-2-ylisoquinolin-1-yl)pent-1-en-3-one;methyl 7-propan-2-ylisoquinoline-1-carboxylate;platinum(2+);7-propan-2-ylisoquinoline-1-carboxylic acid

C103H118N12O6Pt — CID 160845534

IUPACbis(1-(3-tert-butylpyrazol-1-id-5-yl)-7-propan-2-ylisoquinoline);1-(5-tert-butyl-1H-pyrazol-3-yl)-7-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(7-propan-2-ylisoquinolin-1-yl)pent-1-en-3-one;methyl 7-propan-2-ylisoquinoline-1-carboxylate;platinum(2+);7-propan-2-ylisoquinoline-1-carboxylic acid
SMILESCC(C)c1ccc2ccnc(-c3cc(C(C)(C)C)[nH]n3)c2c1.CC(C)c1ccc2ccnc(-c3cc(C(C)(C)C)n[n-]3)c2c1.CC(C)c1ccc2ccnc(-c3cc(C(C)(C)C)n[n-]3)c2c1.CC(C)c1ccc2ccnc(C(=O)O)c2c1.CC(C)c1ccc2ccnc(C(O)=CC(=O)C(C)(C)C)c2c1.COC(=O)c1nccc2ccc(C(C)C)cc12.[Pt+2]
InChIInChI=1S/C19H23N3.2C19H22N3.C19H23NO2.C14H15NO2.C13H13NO2.Pt/c3*1-12(2)14-7-6-13-8-9-20-18(15(13)10-14)16-11-17(22-21-16)19(3,4)5;1-12(2)14-7-6-13-8-9-20-18(15(13)10-14)16(21)11-17(22)19(3,4)5;1-9(2)11-5-4-10-6-7-15-13(12(10)8-11)14(16)17-3;1-8(2)10-4-3-9-5-6-14-12(13(15)16)11(9)7-10;/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
InChIKeyPJVRJSBVTHRCCE-UHFFFAOYSA-N
MW1815.23 g/mol
LogP25.47
Rot. Bonds13

About bis(1-(3-tert-butylpyrazol-1-id-5-yl)-7-propan-2-ylisoquinoline);1-(5-tert-butyl-1H-pyrazol-3-yl)-7-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(7-propan-2-ylisoquinolin-1-yl)pent-1-en-3-one;methyl 7-propan-2-ylisoquinoline-1-carboxylate;platinum(2+);7-propan-2-ylisoquinoline-1-carboxylic acid

bis(1-(3-tert-butylpyrazol-1-id-5-yl)-7-propan-2-ylisoquinoline);1-(5-tert-butyl-1H-pyrazol-3-yl)-7-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(7-propan-2-ylisoquinolin-1-yl)pent-1-en-3-one;methyl 7-propan-2-ylisoquinoline-1-carboxylate;platinum(2+);7-propan-2-ylisoquinoline-1-carboxylic acid (PubChem CID 160845534) has the molecular formula C103H118N12O6Pt and a molecular weight of 1815.23 g/mol. Its IUPAC name is bis(1-(3-tert-butylpyrazol-1-id-5-yl)-7-propan-2-ylisoquinoline);1-(5-tert-butyl-1H-pyrazol-3-yl)-7-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(7-propan-2-ylisoquinolin-1-yl)pent-1-en-3-one;methyl 7-propan-2-ylisoquinoline-1-carboxylate;platinum(2+);7-propan-2-ylisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Namebis(1-(3-tert-butylpyrazol-1-id-5-yl)-7-propan-2-ylisoquinoline);1-(5-tert-butyl-1H-pyrazol-3-yl)-7-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(7-propan-2-ylisoquinolin-1-yl)pent-1-en-3-one;methyl 7-propan-2-ylisoquinoline-1-carboxylate;platinum(2+);7-propan-2-ylisoquinoline-1-carboxylic acid
PubChem CID160845534
Molecular FormulaC103H118N12O6Pt
Molecular Weight1815.23 g/mol
Exact Mass1813.89
IUPAC Namebis(1-(3-tert-butylpyrazol-1-id-5-yl)-7-propan-2-ylisoquinoline);1-(5-tert-butyl-1H-pyrazol-3-yl)-7-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(7-propan-2-ylisoquinolin-1-yl)pent-1-en-3-one;methyl 7-propan-2-ylisoquinoline-1-carboxylate;platinum(2+);7-propan-2-ylisoquinoline-1-carboxylic acid
SMILESCC(C)c1ccc2ccnc(-c3cc(C(C)(C)C)[nH]n3)c2c1.CC(C)c1ccc2ccnc(-c3cc(C(C)(C)C)n[n-]3)c2c1.CC(C)c1ccc2ccnc(-c3cc(C(C)(C)C)n[n-]3)c2c1.CC(C)c1ccc2ccnc(C(=O)O)c2c1.CC(C)c1ccc2ccnc(C(O)=CC(=O)C(C)(C)C)c2c1.COC(=O)c1nccc2ccc(C(C)C)cc12.[Pt+2]
InChIInChI=1S/C19H23N3.2C19H22N3.C19H23NO2.C14H15NO2.C13H13NO2.Pt/c3*1-12(2)14-7-6-13-8-9-20-18(15(13)10-14)16-11-17(22-21-16)19(3,4)5;1-12(2)14-7-6-13-8-9-20-18(15(13)10-14)16(21)11-17(22)19(3,4)5;1-9(2)11-5-4-10-6-7-15-13(12(10)8-11)14(16)17-3;1-8(2)10-4-3-9-5-6-14-12(13(15)16)11(9)7-10;/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
InChIKeyPJVRJSBVTHRCCE-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(1-(3-tert-butylpyrazol-1-id-5-yl)-7-propan-2-ylisoquinoline);1-(5-tert-butyl-1H-pyrazol-3-yl)-7-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(7-propan-2-ylisoquinolin-1-yl)pent-1-en-3-one;methyl 7-propan-2-ylisoquinoline-1-carboxylate;platinum(2+);7-propan-2-ylisoquinoline-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1-(3-tert-butylpyrazol-1-id-5-yl)-7-propan-2-ylisoquinoline);1-(5-tert-butyl-1H-pyrazol-3-yl)-7-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(7-propan-2-ylisoquinolin-1-yl)pent-1-en-3-one;methyl 7-propan-2-ylisoquinoline-1-carboxylate;platinum(2+);7-propan-2-ylisoquinoline-1-carboxylic acid?
The IUPAC name of bis(1-(3-tert-butylpyrazol-1-id-5-yl)-7-propan-2-ylisoquinoline);1-(5-tert-butyl-1H-pyrazol-3-yl)-7-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(7-propan-2-ylisoquinolin-1-yl)pent-1-en-3-one;methyl 7-propan-2-ylisoquinoline-1-carboxylate;platinum(2+);7-propan-2-ylisoquinoline-1-carboxylic acid (CID 160845534) is bis(1-(3-tert-butylpyrazol-1-id-5-yl)-7-propan-2-ylisoquinoline);1-(5-tert-butyl-1H-pyrazol-3-yl)-7-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(7-propan-2-ylisoquinolin-1-yl)pent-1-en-3-one;methyl 7-propan-2-ylisoquinoline-1-carboxylate;platinum(2+);7-propan-2-ylisoquinoline-1-carboxylic acid.
What is the SMILES notation for bis(1-(3-tert-butylpyrazol-1-id-5-yl)-7-propan-2-ylisoquinoline);1-(5-tert-butyl-1H-pyrazol-3-yl)-7-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(7-propan-2-ylisoquinolin-1-yl)pent-1-en-3-one;methyl 7-propan-2-ylisoquinoline-1-carboxylate;platinum(2+);7-propan-2-ylisoquinoline-1-carboxylic acid?
The canonical SMILES for bis(1-(3-tert-butylpyrazol-1-id-5-yl)-7-propan-2-ylisoquinoline);1-(5-tert-butyl-1H-pyrazol-3-yl)-7-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(7-propan-2-ylisoquinolin-1-yl)pent-1-en-3-one;methyl 7-propan-2-ylisoquinoline-1-carboxylate;platinum(2+);7-propan-2-ylisoquinoline-1-carboxylic acid is CC(C)c1ccc2ccnc(-c3cc(C(C)(C)C)[nH]n3)c2c1.CC(C)c1ccc2ccnc(-c3cc(C(C)(C)C)n[n-]3)c2c1.CC(C)c1ccc2ccnc(-c3cc(C(C)(C)C)n[n-]3)c2c1.CC(C)c1ccc2ccnc(C(=O)O)c2c1.CC(C)c1ccc2ccnc(C(O)=CC(=O)C(C)(C)C)c2c1.COC(=O)c1nccc2ccc(C(C)C)cc12.[Pt+2].
What is the InChIKey of bis(1-(3-tert-butylpyrazol-1-id-5-yl)-7-propan-2-ylisoquinoline);1-(5-tert-butyl-1H-pyrazol-3-yl)-7-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(7-propan-2-ylisoquinolin-1-yl)pent-1-en-3-one;methyl 7-propan-2-ylisoquinoline-1-carboxylate;platinum(2+);7-propan-2-ylisoquinoline-1-carboxylic acid?
The InChIKey is PJVRJSBVTHRCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3.2C19H22N3.C19H23NO2.C14H15NO2.C13H13NO2.Pt/c3*1-12(2)14-7-6-13-8-9-20-18(15(13)10-14)16-11-17(22-21-16)19(3,4)5;1-12(2)14-7-6-13-8-9-20-18(15(13)10-14)16(21)11-17(22)19(3,4)5;1-9(2)11-5-4-10-6-7-15-13(12(10)8-11)14(16)17-3;1-8(2)10-4-3-9-5-6-14-12(13(15)16)11(9)7-10;/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(1-(3-tert-butylpyrazol-1-id-5-yl)-7-propan-2-ylisoquinoline);1-(5-tert-butyl-1H-pyrazol-3-yl)-7-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(7-propan-2-ylisoquinolin-1-yl)pent-1-en-3-one;methyl 7-propan-2-ylisoquinoline-1-carboxylate;platinum(2+);7-propan-2-ylisoquinoline-1-carboxylic acid?
bis(1-(3-tert-butylpyrazol-1-id-5-yl)-7-propan-2-ylisoquinoline);1-(5-tert-butyl-1H-pyrazol-3-yl)-7-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(7-propan-2-ylisoquinolin-1-yl)pent-1-en-3-one;methyl 7-propan-2-ylisoquinoline-1-carboxylate;platinum(2+);7-propan-2-ylisoquinoline-1-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(1-(3-tert-butylpyrazol-1-id-5-yl)-7-propan-2-ylisoquinoline);1-(5-tert-butyl-1H-pyrazol-3-yl)-7-propan-2-ylisoquinoline;1-hydroxy-4,4-dimethyl-1-(7-propan-2-ylisoquinolin-1-yl)pent-1-en-3-one;methyl 7-propan-2-ylisoquinoline-1-carboxylate;platinum(2+);7-propan-2-ylisoquinoline-1-carboxylic acid is sourced from PubChem (CID 160845534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).