(1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione

About (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione

(1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione (PubChem CID 153306648) has the molecular formula C36H39BrN8O4 and a molecular weight of 727.66 g/mol. Its IUPAC name is (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione.

Molecular Properties

Compound Name	(1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione
PubChem CID	153306648
Molecular Formula	C36H39BrN8O4
Molecular Weight	727.66 g/mol
Exact Mass	726.23
IUPAC Name	(1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione
SMILES	CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(C)(C)CCCCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2ccc(-c3cnc(C)nc3)cc12
InChI	InChI=1S/C36H39BrN8O4/c1-20(46)31-25-13-23(24-16-38-21(2)39-17-24)8-10-26(25)44(43-31)18-30(47)45-27-14-36(15-28(36)45)19-40-34(49)35(3,4)12-6-5-7-22-9-11-29(37)41-32(22)42-33(27)48/h8-11,13,16-17,27-28H,5-7,12,14-15,18-19H2,1-4H3,(H,40,49)(H,41,42,48)/t27-,28+,36-/m0/s1
InChIKey	NFGSYSJISCMBIZ-DJSUPVAQSA-N
XLogP	5.03
TPSA	152.07 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	4
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.66
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione?

The IUPAC name of (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione (CID 153306648) is (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione.

What is the SMILES notation for (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione?

The canonical SMILES for (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(C)(C)CCCCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione?

The InChIKey is NFGSYSJISCMBIZ-DJSUPVAQSA-N. The full InChI is InChI=1S/C36H39BrN8O4/c1-20(46)31-25-13-23(24-16-38-21(2)39-17-24)8-10-26(25)44(43-31)18-30(47)45-27-14-36(15-28(36)45)19-40-34(49)35(3,4)12-6-5-7-22-9-11-29(37)41-32(22)42-33(27)48/h8-11,13,16-17,27-28H,5-7,12,14-15,18-19H2,1-4H3,(H,40,49)(H,41,42,48)/t27-,28+,36-/m0/s1.

What are the key properties of (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione?

(1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione has a molecular weight of 727.66 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18S,20R)-19-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-13-bromo-5,5-dimethyl-3,14,16,19-tetrazatetracyclo[16.3.1.01,20.010,15]docosa-10(15),11,13-triene-4,17-dione is sourced from PubChem (CID 153306648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).