(1R,7E,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3,4,5,20,21,24-hexazahexacyclo[22.2.2.13,6.114,18.01,25.021,29]triaconta-4,6(30),7,14(29),15,17,19-heptaene-28-carboxamide

C38H39BrN10O3 — CID 153306590

About (1R,7E,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3,4,5,20,21,24-hexazahexacyclo[22.2.2.13,6.114,18.01,25.021,29]triaconta-4,6(30),7,14(29),15,17,19-heptaene-28-carboxamide

(1R,7E,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3,4,5,20,21,24-hexazahexacyclo[22.2.2.13,6.114,18.01,25.021,29]triaconta-4,6(30),7,14(29),15,17,19-heptaene-28-carboxamide (PubChem CID 153306590) has the molecular formula C38H39BrN10O3 and a molecular weight of 763.70 g/mol. Its IUPAC name is (1R,7E,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3,4,5,20,21,24-hexazahexacyclo[22.2.2.13,6.114,18.01,25.021,29]triaconta-4,6(30),7,14(29),15,17,19-heptaene-28-carboxamide.

Molecular Properties

• Compound Name: (1R,7E,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3,4,5,20,21,24-hexazahexacyclo[22.2.2.13,6.114,18.01,25.021,29]triaconta-4,6(30),7,14(29),15,17,19-heptaene-28-carboxamide
• PubChem CID: 153306590
• Molecular Formula: C38H39BrN10O3
• Molecular Weight: 763.70 g/mol
• Exact Mass: 762.24
• IUPAC Name: (1R,7E,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3,4,5,20,21,24-hexazahexacyclo[22.2.2.13,6.114,18.01,25.021,29]triaconta-4,6(30),7,14(29),15,17,19-heptaene-28-carboxamide
• SMILES: CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCC/C=C/c1cn(nn1)C[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
• InChI: InChI=1S/C38H39BrN10O3/c1-22-11-12-32(39)42-36(22)43-37(52)30-15-38-16-31(38)49(30)33(51)20-48-35-25(9-7-5-4-6-8-10-28-19-47(21-38)46-44-28)13-26(27-17-40-24(3)41-18-27)14-29(35)34(45-48)23(2)50/h8,10-14,17-19,30-31H,4-7,9,15-16,20-21H2,1-3H3,(H,42,43,52)/b10-8+/t30-,31+,38-/m0/s1
• InChIKey: YSDLUDJFHPGZEW-JTLDRJPESA-N
• XLogP: 5.89
• TPSA: 153.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.70
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,7E,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3,4,5,20,21,24-hexazahexacyclo[22.2.2.13,6.114,18.01,25.021,29]triaconta-4,6(30),7,14(29),15,17,19-heptaene-28-carboxamide?

The IUPAC name of (1R,7E,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3,4,5,20,21,24-hexazahexacyclo[22.2.2.13,6.114,18.01,25.021,29]triaconta-4,6(30),7,14(29),15,17,19-heptaene-28-carboxamide (CID 153306590) is (1R,7E,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3,4,5,20,21,24-hexazahexacyclo[22.2.2.13,6.114,18.01,25.021,29]triaconta-4,6(30),7,14(29),15,17,19-heptaene-28-carboxamide.

What is the SMILES notation for (1R,7E,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3,4,5,20,21,24-hexazahexacyclo[22.2.2.13,6.114,18.01,25.021,29]triaconta-4,6(30),7,14(29),15,17,19-heptaene-28-carboxamide?

The canonical SMILES for (1R,7E,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3,4,5,20,21,24-hexazahexacyclo[22.2.2.13,6.114,18.01,25.021,29]triaconta-4,6(30),7,14(29),15,17,19-heptaene-28-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCC/C=C/c1cn(nn1)C[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.

What is the InChIKey of (1R,7E,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3,4,5,20,21,24-hexazahexacyclo[22.2.2.13,6.114,18.01,25.021,29]triaconta-4,6(30),7,14(29),15,17,19-heptaene-28-carboxamide?

The InChIKey is YSDLUDJFHPGZEW-JTLDRJPESA-N. The full InChI is InChI=1S/C38H39BrN10O3/c1-22-11-12-32(39)42-36(22)43-37(52)30-15-38-16-31(38)49(30)33(51)20-48-35-25(9-7-5-4-6-8-10-28-19-47(21-38)46-44-28)13-26(27-17-40-24(3)41-18-27)14-29(35)34(45-48)23(2)50/h8,10-14,17-19,30-31H,4-7,9,15-16,20-21H2,1-3H3,(H,42,43,52)/b10-8+/t30-,31+,38-/m0/s1.

What are the key properties of (1R,7E,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3,4,5,20,21,24-hexazahexacyclo[22.2.2.13,6.114,18.01,25.021,29]triaconta-4,6(30),7,14(29),15,17,19-heptaene-28-carboxamide?

(1R,7E,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3,4,5,20,21,24-hexazahexacyclo[22.2.2.13,6.114,18.01,25.021,29]triaconta-4,6(30),7,14(29),15,17,19-heptaene-28-carboxamide has a molecular weight of 763.70 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7E,25R,28S)-19-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-16-(2-methylpyrimidin-5-yl)-23-oxo-3,4,5,20,21,24-hexazahexacyclo[22.2.2.13,6.114,18.01,25.021,29]triaconta-4,6(30),7,14(29),15,17,19-heptaene-28-carboxamide is sourced from PubChem (CID 153306590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).