(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-dimethyl-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-4,19-dione

C36H38BrN9O5 — CID 148678633

About (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-dimethyl-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-4,19-dione

(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-dimethyl-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-4,19-dione (PubChem CID 148678633) has the molecular formula C36H38BrN9O5 and a molecular weight of 756.66 g/mol. Its IUPAC name is (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-dimethyl-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-4,19-dione.

Molecular Properties

• Compound Name: (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-dimethyl-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-4,19-dione
• PubChem CID: 148678633
• Molecular Formula: C36H38BrN9O5
• Molecular Weight: 756.66 g/mol
• Exact Mass: 755.22
• IUPAC Name: (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-dimethyl-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-4,19-dione
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(C)(C)CC=CCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C36H38BrN9O5/c1-20(47)31-24-11-25(23-14-38-21(2)39-15-23)40-16-27(24)45(44-31)17-30(48)46-26-12-36(13-28(36)46)19-41-34(50)35(3,4)9-5-6-10-51-18-22-7-8-29(37)42-32(22)43-33(26)49/h5-8,11,14-16,26,28H,9-10,12-13,17-19H2,1-4H3,(H,41,50)(H,42,43,49)/t26-,28+,36-/m0/s1
• InChIKey: NRDNZXLKQJIULR-FOYSLLOYSA-N
• XLogP: 4.17
• TPSA: 174.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.66
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-dimethyl-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-4,19-dione?

The IUPAC name of (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-dimethyl-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-4,19-dione (CID 148678633) is (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-dimethyl-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-4,19-dione.

What is the SMILES notation for (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-dimethyl-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-4,19-dione?

The canonical SMILES for (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-dimethyl-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-4,19-dione is CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]4(CNC(=O)C(C)(C)CC=CCOCc5ccc(Br)nc5NC3=O)C[C@@H]24)c2cnc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-dimethyl-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-4,19-dione?

The InChIKey is NRDNZXLKQJIULR-FOYSLLOYSA-N. The full InChI is InChI=1S/C36H38BrN9O5/c1-20(47)31-24-11-25(23-14-38-21(2)39-15-23)40-16-27(24)45(44-31)17-30(48)46-26-12-36(13-28(36)46)19-41-34(50)35(3,4)9-5-6-10-51-18-22-7-8-29(37)42-32(22)43-33(26)49/h5-8,11,14-16,26,28H,9-10,12-13,17-19H2,1-4H3,(H,41,50)(H,42,43,49)/t26-,28+,36-/m0/s1.

What are the key properties of (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-dimethyl-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-4,19-dione?

(1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-dimethyl-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-4,19-dione has a molecular weight of 756.66 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,20S,22R)-21-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-15-bromo-5,5-dimethyl-10-oxa-3,16,18,21-tetrazatetracyclo[18.3.1.01,22.012,17]tetracosa-7,12(17),13,15-tetraene-4,19-dione is sourced from PubChem (CID 148678633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).