(1S,20R,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20,21-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione

C36H39BrN8O5 — CID 174097408

IUPAC(1S,20R,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20,21-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@](C)(CNC(=O)CCC=CCOCc4ccc(Br)nc4NC3=O)[C@H]2C)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C36H39BrN8O5/c1-21(46)33-27-14-24(26-16-38-23(3)39-17-26)9-11-28(27)44(43-33)18-32(48)45-22(2)36(4)15-29(45)35(49)42-34-25(10-12-30(37)41-34)19-50-13-7-5-6-8-31(47)40-20-36/h5,7,9-12,14,16-17,22,29H,6,8,13,15,18-20H2,1-4H3,(H,40,47)(H,41,42,49)/t22-,29+,36-/m1/s1
InChIKeyGOSXHNABIWYIJB-KXQNFUGMSA-N
MW743.66 g/mol
LogP4.78
Rot. Bonds4

About (1S,20R,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20,21-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione

(1S,20R,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20,21-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione (PubChem CID 174097408) has the molecular formula C36H39BrN8O5 and a molecular weight of 743.66 g/mol. Its IUPAC name is (1S,20R,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20,21-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione.

Molecular Properties

Compound Name(1S,20R,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20,21-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione
PubChem CID174097408
Molecular FormulaC36H39BrN8O5
Molecular Weight743.66 g/mol
Exact Mass742.22
IUPAC Name(1S,20R,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20,21-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione
SMILESCC(=O)c1nn(CC(=O)N2[C@H]3C[C@](C)(CNC(=O)CCC=CCOCc4ccc(Br)nc4NC3=O)[C@H]2C)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C36H39BrN8O5/c1-21(46)33-27-14-24(26-16-38-23(3)39-17-26)9-11-28(27)44(43-33)18-32(48)45-22(2)36(4)15-29(45)35(49)42-34-25(10-12-30(37)41-34)19-50-13-7-5-6-8-31(47)40-20-36/h5,7,9-12,14,16-17,22,29H,6,8,13,15,18-20H2,1-4H3,(H,40,47)(H,41,42,49)/t22-,29+,36-/m1/s1
InChIKeyGOSXHNABIWYIJB-KXQNFUGMSA-N
XLogP4.78
TPSA161.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.66
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,20R,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20,21-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione?
The IUPAC name of (1S,20R,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20,21-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione (CID 174097408) is (1S,20R,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20,21-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione.
What is the SMILES notation for (1S,20R,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20,21-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione?
The canonical SMILES for (1S,20R,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20,21-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@](C)(CNC(=O)CCC=CCOCc4ccc(Br)nc4NC3=O)[C@H]2C)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1S,20R,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20,21-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione?
The InChIKey is GOSXHNABIWYIJB-KXQNFUGMSA-N. The full InChI is InChI=1S/C36H39BrN8O5/c1-21(46)33-27-14-24(26-16-38-23(3)39-17-26)9-11-28(27)44(43-33)18-32(48)45-22(2)36(4)15-29(45)35(49)42-34-25(10-12-30(37)41-34)19-50-13-7-5-6-8-31(47)40-20-36/h5,7,9-12,14,16-17,22,29H,6,8,13,15,18-20H2,1-4H3,(H,40,47)(H,41,42,49)/t22-,29+,36-/m1/s1.
What are the key properties of (1S,20R,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20,21-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione?
(1S,20R,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20,21-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione has a molecular weight of 743.66 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,20R,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-20,21-dimethyl-11-oxa-3,5,18,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7,13-tetraene-2,17-dione is sourced from PubChem (CID 174097408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).