(1R,17S,19R)-18-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-4,4-dioxo-4λ6-thia-13,18-diazatetracyclo[15.3.1.01,19.09,14]henicosa-7,9(14),10,12-tetraen-16-one

C34H33BrN6O5S — CID 158229359

IUPAC(1R,17S,19R)-18-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-4,4-dioxo-4λ6-thia-13,18-diazatetracyclo[15.3.1.01,19.09,14]henicosa-7,9(14),10,12-tetraen-16-one
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CCS(=O)(=O)CCC=Cc5ccc(Br)nc5CC3=O)C[C@@H]24)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H33BrN6O5S/c1-20(42)33-25-13-23(24-17-36-21(2)37-18-24)6-8-27(25)40(39-33)19-32(44)41-28-15-34(16-30(34)41)10-12-47(45,46)11-4-3-5-22-7-9-31(35)38-26(22)14-29(28)43/h3,5-9,13,17-18,28,30H,4,10-12,14-16,19H2,1-2H3/t28-,30+,34-/m0/s1
InChIKeyZGGOBJNHPVKIRH-RIOYPXMGSA-N
MW717.65 g/mol
LogP4.56
Rot. Bonds4

About (1R,17S,19R)-18-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-4,4-dioxo-4λ6-thia-13,18-diazatetracyclo[15.3.1.01,19.09,14]henicosa-7,9(14),10,12-tetraen-16-one

(1R,17S,19R)-18-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-4,4-dioxo-4λ6-thia-13,18-diazatetracyclo[15.3.1.01,19.09,14]henicosa-7,9(14),10,12-tetraen-16-one (PubChem CID 158229359) has the molecular formula C34H33BrN6O5S and a molecular weight of 717.65 g/mol. Its IUPAC name is (1R,17S,19R)-18-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-4,4-dioxo-4λ6-thia-13,18-diazatetracyclo[15.3.1.01,19.09,14]henicosa-7,9(14),10,12-tetraen-16-one.

Molecular Properties

Compound Name(1R,17S,19R)-18-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-4,4-dioxo-4λ6-thia-13,18-diazatetracyclo[15.3.1.01,19.09,14]henicosa-7,9(14),10,12-tetraen-16-one
PubChem CID158229359
Molecular FormulaC34H33BrN6O5S
Molecular Weight717.65 g/mol
Exact Mass716.14
IUPAC Name(1R,17S,19R)-18-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-4,4-dioxo-4λ6-thia-13,18-diazatetracyclo[15.3.1.01,19.09,14]henicosa-7,9(14),10,12-tetraen-16-one
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CCS(=O)(=O)CCC=Cc5ccc(Br)nc5CC3=O)C[C@@H]24)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H33BrN6O5S/c1-20(42)33-25-13-23(24-17-36-21(2)37-18-24)6-8-27(25)40(39-33)19-32(44)41-28-15-34(16-30(34)41)10-12-47(45,46)11-4-3-5-22-7-9-31(35)38-26(22)14-29(28)43/h3,5-9,13,17-18,28,30H,4,10-12,14-16,19H2,1-2H3/t28-,30+,34-/m0/s1
InChIKeyZGGOBJNHPVKIRH-RIOYPXMGSA-N
XLogP4.56
TPSA145.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.65
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,17S,19R)-18-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-4,4-dioxo-4λ6-thia-13,18-diazatetracyclo[15.3.1.01,19.09,14]henicosa-7,9(14),10,12-tetraen-16-one?
The IUPAC name of (1R,17S,19R)-18-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-4,4-dioxo-4λ6-thia-13,18-diazatetracyclo[15.3.1.01,19.09,14]henicosa-7,9(14),10,12-tetraen-16-one (CID 158229359) is (1R,17S,19R)-18-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-4,4-dioxo-4λ6-thia-13,18-diazatetracyclo[15.3.1.01,19.09,14]henicosa-7,9(14),10,12-tetraen-16-one.
What is the SMILES notation for (1R,17S,19R)-18-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-4,4-dioxo-4λ6-thia-13,18-diazatetracyclo[15.3.1.01,19.09,14]henicosa-7,9(14),10,12-tetraen-16-one?
The canonical SMILES for (1R,17S,19R)-18-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-4,4-dioxo-4λ6-thia-13,18-diazatetracyclo[15.3.1.01,19.09,14]henicosa-7,9(14),10,12-tetraen-16-one is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CCS(=O)(=O)CCC=Cc5ccc(Br)nc5CC3=O)C[C@@H]24)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,17S,19R)-18-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-4,4-dioxo-4λ6-thia-13,18-diazatetracyclo[15.3.1.01,19.09,14]henicosa-7,9(14),10,12-tetraen-16-one?
The InChIKey is ZGGOBJNHPVKIRH-RIOYPXMGSA-N. The full InChI is InChI=1S/C34H33BrN6O5S/c1-20(42)33-25-13-23(24-17-36-21(2)37-18-24)6-8-27(25)40(39-33)19-32(44)41-28-15-34(16-30(34)41)10-12-47(45,46)11-4-3-5-22-7-9-31(35)38-26(22)14-29(28)43/h3,5-9,13,17-18,28,30H,4,10-12,14-16,19H2,1-2H3/t28-,30+,34-/m0/s1.
What are the key properties of (1R,17S,19R)-18-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-4,4-dioxo-4λ6-thia-13,18-diazatetracyclo[15.3.1.01,19.09,14]henicosa-7,9(14),10,12-tetraen-16-one?
(1R,17S,19R)-18-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-4,4-dioxo-4λ6-thia-13,18-diazatetracyclo[15.3.1.01,19.09,14]henicosa-7,9(14),10,12-tetraen-16-one has a molecular weight of 717.65 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,17S,19R)-18-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-12-bromo-4,4-dioxo-4λ6-thia-13,18-diazatetracyclo[15.3.1.01,19.09,14]henicosa-7,9(14),10,12-tetraen-16-one is sourced from PubChem (CID 158229359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).