(1S,20S,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-15,15,21-trimethyl-3,5,17,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,16-dione

C38H45BrN8O4 — CID 170090340

IUPAC(1S,20S,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-15,15,21-trimethyl-3,5,17,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,16-dione
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C)[C@H]3CCNC(=O)C(C)(C)CCCCCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C38H45BrN8O4/c1-22-26-14-16-40-37(51)38(4,5)15-8-6-7-9-25-11-13-32(39)43-35(25)44-36(50)31(18-26)47(22)33(49)21-46-30-12-10-27(28-19-41-24(3)42-20-28)17-29(30)34(45-46)23(2)48/h10-13,17,19-20,22,26,31H,6-9,14-16,18,21H2,1-5H3,(H,40,51)(H,43,44,50)/t22-,26+,31+/m1/s1
InChIKeyAQPOGVXGMHBERB-YNSKKZRUSA-N
MW757.73 g/mol
LogP6.06
Rot. Bonds4

About (1S,20S,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-15,15,21-trimethyl-3,5,17,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,16-dione

(1S,20S,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-15,15,21-trimethyl-3,5,17,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,16-dione (PubChem CID 170090340) has the molecular formula C38H45BrN8O4 and a molecular weight of 757.73 g/mol. Its IUPAC name is (1S,20S,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-15,15,21-trimethyl-3,5,17,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,16-dione.

Molecular Properties

Compound Name(1S,20S,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-15,15,21-trimethyl-3,5,17,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,16-dione
PubChem CID170090340
Molecular FormulaC38H45BrN8O4
Molecular Weight757.73 g/mol
Exact Mass756.27
IUPAC Name(1S,20S,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-15,15,21-trimethyl-3,5,17,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,16-dione
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C)[C@H]3CCNC(=O)C(C)(C)CCCCCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C38H45BrN8O4/c1-22-26-14-16-40-37(51)38(4,5)15-8-6-7-9-25-11-13-32(39)43-35(25)44-36(50)31(18-26)47(22)33(49)21-46-30-12-10-27(28-19-41-24(3)42-20-28)17-29(30)34(45-46)23(2)48/h10-13,17,19-20,22,26,31H,6-9,14-16,18,21H2,1-5H3,(H,40,51)(H,43,44,50)/t22-,26+,31+/m1/s1
InChIKeyAQPOGVXGMHBERB-YNSKKZRUSA-N
XLogP6.06
TPSA152.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.73
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,20S,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-15,15,21-trimethyl-3,5,17,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,20S,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-15,15,21-trimethyl-3,5,17,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,16-dione?
The IUPAC name of (1S,20S,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-15,15,21-trimethyl-3,5,17,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,16-dione (CID 170090340) is (1S,20S,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-15,15,21-trimethyl-3,5,17,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,16-dione.
What is the SMILES notation for (1S,20S,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-15,15,21-trimethyl-3,5,17,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,16-dione?
The canonical SMILES for (1S,20S,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-15,15,21-trimethyl-3,5,17,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,16-dione is CC(=O)c1nn(CC(=O)N2[C@H](C)[C@H]3CCNC(=O)C(C)(C)CCCCCc4ccc(Br)nc4NC(=O)[C@@H]2C3)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1S,20S,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-15,15,21-trimethyl-3,5,17,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,16-dione?
The InChIKey is AQPOGVXGMHBERB-YNSKKZRUSA-N. The full InChI is InChI=1S/C38H45BrN8O4/c1-22-26-14-16-40-37(51)38(4,5)15-8-6-7-9-25-11-13-32(39)43-35(25)44-36(50)31(18-26)47(22)33(49)21-46-30-12-10-27(28-19-41-24(3)42-20-28)17-29(30)34(45-46)23(2)48/h10-13,17,19-20,22,26,31H,6-9,14-16,18,21H2,1-5H3,(H,40,51)(H,43,44,50)/t22-,26+,31+/m1/s1.
What are the key properties of (1S,20S,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-15,15,21-trimethyl-3,5,17,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,16-dione?
(1S,20S,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-15,15,21-trimethyl-3,5,17,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,16-dione has a molecular weight of 757.73 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,20S,21R)-22-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-6-bromo-15,15,21-trimethyl-3,5,17,22-tetrazatricyclo[18.2.1.04,9]tricosa-4(9),5,7-triene-2,16-dione is sourced from PubChem (CID 170090340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).