(1S,24S,26R)-25-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-19-bromo-3-oxa-20,22,25,29-tetrazapentacyclo[22.3.1.14,8.01,26.016,21]nonacosa-4,6,8(29),16(21),17,19-hexaen-23-one

C40H41BrN8O4 — CID 153306597

IUPAC(1S,24S,26R)-25-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-19-bromo-3-oxa-20,22,25,29-tetrazapentacyclo[22.3.1.14,8.01,26.016,21]nonacosa-4,6,8(29),16(21),17,19-hexaen-23-one
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(COc5cccc(n5)CCCCCCCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C40H41BrN8O4/c1-24(50)37-30-17-27(28-20-42-25(2)43-21-28)13-15-31(30)48(47-37)22-36(51)49-32-18-40(19-33(40)49)23-53-35-12-8-11-29(44-35)10-7-5-3-4-6-9-26-14-16-34(41)45-38(26)46-39(32)52/h8,11-17,20-21,32-33H,3-7,9-10,18-19,22-23H2,1-2H3,(H,45,46,52)/t32-,33+,40-/m0/s1
InChIKeyAUNIMFDYHPJKLG-PZZKLQKOSA-N
MW777.72 g/mol
LogP6.68
Rot. Bonds4

About (1S,24S,26R)-25-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-19-bromo-3-oxa-20,22,25,29-tetrazapentacyclo[22.3.1.14,8.01,26.016,21]nonacosa-4,6,8(29),16(21),17,19-hexaen-23-one

(1S,24S,26R)-25-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-19-bromo-3-oxa-20,22,25,29-tetrazapentacyclo[22.3.1.14,8.01,26.016,21]nonacosa-4,6,8(29),16(21),17,19-hexaen-23-one (PubChem CID 153306597) has the molecular formula C40H41BrN8O4 and a molecular weight of 777.72 g/mol. Its IUPAC name is (1S,24S,26R)-25-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-19-bromo-3-oxa-20,22,25,29-tetrazapentacyclo[22.3.1.14,8.01,26.016,21]nonacosa-4,6,8(29),16(21),17,19-hexaen-23-one.

Molecular Properties

Compound Name(1S,24S,26R)-25-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-19-bromo-3-oxa-20,22,25,29-tetrazapentacyclo[22.3.1.14,8.01,26.016,21]nonacosa-4,6,8(29),16(21),17,19-hexaen-23-one
PubChem CID153306597
Molecular FormulaC40H41BrN8O4
Molecular Weight777.72 g/mol
Exact Mass776.24
IUPAC Name(1S,24S,26R)-25-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-19-bromo-3-oxa-20,22,25,29-tetrazapentacyclo[22.3.1.14,8.01,26.016,21]nonacosa-4,6,8(29),16(21),17,19-hexaen-23-one
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(COc5cccc(n5)CCCCCCCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C40H41BrN8O4/c1-24(50)37-30-17-27(28-20-42-25(2)43-21-28)13-15-31(30)48(47-37)22-36(51)49-32-18-40(19-33(40)49)23-53-35-12-8-11-29(44-35)10-7-5-3-4-6-9-26-14-16-34(41)45-38(26)46-39(32)52/h8,11-17,20-21,32-33H,3-7,9-10,18-19,22-23H2,1-2H3,(H,45,46,52)/t32-,33+,40-/m0/s1
InChIKeyAUNIMFDYHPJKLG-PZZKLQKOSA-N
XLogP6.68
TPSA145.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.72
LogP ≤ 56.68
H-Bond Donors ≤ 51
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 (1S,24S,26R)-25-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-19-bromo-3-oxa-20,22,25,29-tetrazapentacyclo[22.3.1.14,8.01,26.016,21]nonacosa-4,6,8(29),16(21),17,19-hexaen-23-one?
The IUPAC name of (1S,24S,26R)-25-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-19-bromo-3-oxa-20,22,25,29-tetrazapentacyclo[22.3.1.14,8.01,26.016,21]nonacosa-4,6,8(29),16(21),17,19-hexaen-23-one (CID 153306597) is (1S,24S,26R)-25-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-19-bromo-3-oxa-20,22,25,29-tetrazapentacyclo[22.3.1.14,8.01,26.016,21]nonacosa-4,6,8(29),16(21),17,19-hexaen-23-one.
What is the SMILES notation for (1S,24S,26R)-25-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-19-bromo-3-oxa-20,22,25,29-tetrazapentacyclo[22.3.1.14,8.01,26.016,21]nonacosa-4,6,8(29),16(21),17,19-hexaen-23-one?
The canonical SMILES for (1S,24S,26R)-25-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-19-bromo-3-oxa-20,22,25,29-tetrazapentacyclo[22.3.1.14,8.01,26.016,21]nonacosa-4,6,8(29),16(21),17,19-hexaen-23-one is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(COc5cccc(n5)CCCCCCCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1S,24S,26R)-25-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-19-bromo-3-oxa-20,22,25,29-tetrazapentacyclo[22.3.1.14,8.01,26.016,21]nonacosa-4,6,8(29),16(21),17,19-hexaen-23-one?
The InChIKey is AUNIMFDYHPJKLG-PZZKLQKOSA-N. The full InChI is InChI=1S/C40H41BrN8O4/c1-24(50)37-30-17-27(28-20-42-25(2)43-21-28)13-15-31(30)48(47-37)22-36(51)49-32-18-40(19-33(40)49)23-53-35-12-8-11-29(44-35)10-7-5-3-4-6-9-26-14-16-34(41)45-38(26)46-39(32)52/h8,11-17,20-21,32-33H,3-7,9-10,18-19,22-23H2,1-2H3,(H,45,46,52)/t32-,33+,40-/m0/s1.
What are the key properties of (1S,24S,26R)-25-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-19-bromo-3-oxa-20,22,25,29-tetrazapentacyclo[22.3.1.14,8.01,26.016,21]nonacosa-4,6,8(29),16(21),17,19-hexaen-23-one?
(1S,24S,26R)-25-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-19-bromo-3-oxa-20,22,25,29-tetrazapentacyclo[22.3.1.14,8.01,26.016,21]nonacosa-4,6,8(29),16(21),17,19-hexaen-23-one has a molecular weight of 777.72 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,24S,26R)-25-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-19-bromo-3-oxa-20,22,25,29-tetrazapentacyclo[22.3.1.14,8.01,26.016,21]nonacosa-4,6,8(29),16(21),17,19-hexaen-23-one is sourced from PubChem (CID 153306597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).