[2-[1-(3-tert-butylpyrazol-1-id-5-yl)isoquinolin-3-yl]-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;bis(4-hydroxypent-3-en-2-one);[2-methyl-2-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]propyl]-(pyridin-2-ylmethyl)azanide;tris(platinum(2+));pyridin-2-ylmethyl-[(N-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]anilino)methyl]azanide

C91H106N16O4Pt3 — CID 158713985

About [2-[1-(3-tert-butylpyrazol-1-id-5-yl)isoquinolin-3-yl]-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;bis(4-hydroxypent-3-en-2-one);[2-methyl-2-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]propyl]-(pyridin-2-ylmethyl)azanide;tris(platinum(2+));pyridin-2-ylmethyl-[(N-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]anilino)methyl]azanide

[2-[1-(3-tert-butylpyrazol-1-id-5-yl)isoquinolin-3-yl]-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;bis(4-hydroxypent-3-en-2-one);[2-methyl-2-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]propyl]-(pyridin-2-ylmethyl)azanide;tris(platinum(2+));pyridin-2-ylmethyl-[(N-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]anilino)methyl]azanide (PubChem CID 158713985) has the molecular formula C91H106N16O4Pt3 and a molecular weight of 2073.19 g/mol. Its IUPAC name is [2-[1-(3-tert-butylpyrazol-1-id-5-yl)isoquinolin-3-yl]-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;bis(4-hydroxypent-3-en-2-one);[2-methyl-2-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]propyl]-(pyridin-2-ylmethyl)azanide;tris(platinum(2+));pyridin-2-ylmethyl-[(N-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]anilino)methyl]azanide.

Molecular Properties

• Compound Name: [2-[1-(3-tert-butylpyrazol-1-id-5-yl)isoquinolin-3-yl]-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;bis(4-hydroxypent-3-en-2-one);[2-methyl-2-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]propyl]-(pyridin-2-ylmethyl)azanide;tris(platinum(2+));pyridin-2-ylmethyl-[(N-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]anilino)methyl]azanide
• PubChem CID: 158713985
• Molecular Formula: C91H106N16O4Pt3
• Molecular Weight: 2073.19 g/mol
• Exact Mass: 2071.75
• IUPAC Name: [2-[1-(3-tert-butylpyrazol-1-id-5-yl)isoquinolin-3-yl]-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;bis(4-hydroxypent-3-en-2-one);[2-methyl-2-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]propyl]-(pyridin-2-ylmethyl)azanide;tris(platinum(2+));pyridin-2-ylmethyl-[(N-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]anilino)methyl]azanide
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc(-c2nc(C(C)(C)C[N-]Cc3ccccn3)cc3ccccc23)[n-]n1.CC(C)(C[N-]Cc1ccccn1)c1cccc(-c2[n-]nc3c2C2CCC3(C)C2(C)C)n1.CC12CCC(c3c1n[n-]c3-c1cccc(N(C[N-]Cc3ccccn3)c3ccccc3)n1)C2(C)C.[Pt+2].[Pt+2].[Pt+2]
• InChI: InChI=1S/C29H30N6.C26H31N5.C26H29N5.2C5H8O2.3Pt/c1-28(2)22-15-16-29(28,3)27-25(22)26(33-34-27)23-13-9-14-24(32-23)35(21-11-5-4-6-12-21)19-30-18-20-10-7-8-17-31-20;1-24(2,16-27-15-17-9-6-7-14-28-17)20-11-8-10-19(29-20)22-21-18-12-13-26(5,25(18,3)4)23(21)31-30-22;1-25(2,3)22-15-21(30-31-22)24-20-12-7-6-10-18(20)14-23(29-24)26(4,5)17-27-16-19-11-8-9-13-28-19;2*1-4(6)3-5(2)7;;;/h4-14,17,22H,15-16,18-19H2,1-3H3;6-11,14,18H,12-13,15-16H2,1-5H3;6-15H,16-17H2,1-5H3;2*3,6H,1-2H3;;;/q3*-2;;;3*+2
• InChIKey: CHTXAUPZBPUATJ-UHFFFAOYSA-N
• XLogP: 19.73
• TPSA: 278.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2073.19
LogP ≤ 5	19.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-tert-butylpyrazol-1-id-5-yl)isoquinolin-3-yl]-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;bis(4-hydroxypent-3-en-2-one);[2-methyl-2-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]propyl]-(pyridin-2-ylmethyl)azanide;tris(platinum(2+));pyridin-2-ylmethyl-[(N-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]anilino)methyl]azanide?

The IUPAC name of [2-[1-(3-tert-butylpyrazol-1-id-5-yl)isoquinolin-3-yl]-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;bis(4-hydroxypent-3-en-2-one);[2-methyl-2-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]propyl]-(pyridin-2-ylmethyl)azanide;tris(platinum(2+));pyridin-2-ylmethyl-[(N-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]anilino)methyl]azanide (CID 158713985) is [2-[1-(3-tert-butylpyrazol-1-id-5-yl)isoquinolin-3-yl]-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;bis(4-hydroxypent-3-en-2-one);[2-methyl-2-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]propyl]-(pyridin-2-ylmethyl)azanide;tris(platinum(2+));pyridin-2-ylmethyl-[(N-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]anilino)methyl]azanide.

What is the SMILES notation for [2-[1-(3-tert-butylpyrazol-1-id-5-yl)isoquinolin-3-yl]-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;bis(4-hydroxypent-3-en-2-one);[2-methyl-2-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]propyl]-(pyridin-2-ylmethyl)azanide;tris(platinum(2+));pyridin-2-ylmethyl-[(N-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]anilino)methyl]azanide?

The canonical SMILES for [2-[1-(3-tert-butylpyrazol-1-id-5-yl)isoquinolin-3-yl]-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;bis(4-hydroxypent-3-en-2-one);[2-methyl-2-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]propyl]-(pyridin-2-ylmethyl)azanide;tris(platinum(2+));pyridin-2-ylmethyl-[(N-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]anilino)methyl]azanide is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc(-c2nc(C(C)(C)C[N-]Cc3ccccn3)cc3ccccc23)[n-]n1.CC(C)(C[N-]Cc1ccccn1)c1cccc(-c2[n-]nc3c2C2CCC3(C)C2(C)C)n1.CC12CCC(c3c1n[n-]c3-c1cccc(N(C[N-]Cc3ccccn3)c3ccccc3)n1)C2(C)C.[Pt+2].[Pt+2].[Pt+2].

What is the InChIKey of [2-[1-(3-tert-butylpyrazol-1-id-5-yl)isoquinolin-3-yl]-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;bis(4-hydroxypent-3-en-2-one);[2-methyl-2-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]propyl]-(pyridin-2-ylmethyl)azanide;tris(platinum(2+));pyridin-2-ylmethyl-[(N-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]anilino)methyl]azanide?

The InChIKey is CHTXAUPZBPUATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6.C26H31N5.C26H29N5.2C5H8O2.3Pt/c1-28(2)22-15-16-29(28,3)27-25(22)26(33-34-27)23-13-9-14-24(32-23)35(21-11-5-4-6-12-21)19-30-18-20-10-7-8-17-31-20;1-24(2,16-27-15-17-9-6-7-14-28-17)20-11-8-10-19(29-20)22-21-18-12-13-26(5,25(18,3)4)23(21)31-30-22;1-25(2,3)22-15-21(30-31-22)24-20-12-7-6-10-18(20)14-23(29-24)26(4,5)17-27-16-19-11-8-9-13-28-19;2*1-4(6)3-5(2)7;;;/h4-14,17,22H,15-16,18-19H2,1-3H3;6-11,14,18H,12-13,15-16H2,1-5H3;6-15H,16-17H2,1-5H3;2*3,6H,1-2H3;;;/q3*-2;;;3*+2.

What are the key properties of [2-[1-(3-tert-butylpyrazol-1-id-5-yl)isoquinolin-3-yl]-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;bis(4-hydroxypent-3-en-2-one);[2-methyl-2-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]propyl]-(pyridin-2-ylmethyl)azanide;tris(platinum(2+));pyridin-2-ylmethyl-[(N-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]anilino)methyl]azanide?

[2-[1-(3-tert-butylpyrazol-1-id-5-yl)isoquinolin-3-yl]-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;bis(4-hydroxypent-3-en-2-one);[2-methyl-2-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]propyl]-(pyridin-2-ylmethyl)azanide;tris(platinum(2+));pyridin-2-ylmethyl-[(N-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]anilino)methyl]azanide has a molecular weight of 2073.19 g/mol, XLogP of 19.73, 21 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(3-tert-butylpyrazol-1-id-5-yl)isoquinolin-3-yl]-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;bis(4-hydroxypent-3-en-2-one);[2-methyl-2-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]propyl]-(pyridin-2-ylmethyl)azanide;tris(platinum(2+));pyridin-2-ylmethyl-[(N-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]anilino)methyl]azanide is sourced from PubChem (CID 158713985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).