CID 158643239

C46H52BrCl2N7O8 — CID 158643239

About CID 158643239

CID 158643239 (PubChem CID 158643239) has the molecular formula C46H52BrCl2N7O8 and a molecular weight of 981.77 g/mol.

Molecular Properties

• Compound Name: CID 158643239
• PubChem CID: 158643239
• Molecular Formula: C46H52BrCl2N7O8
• Molecular Weight: 981.77 g/mol
• Exact Mass: 979.24
• IUPAC Name: —
• SMILES: CC(C)(C)OC(=O)N1CC2(C1)C(=O)CC(=O)NC21CC1.CC(C)(C)OC(=O)N1CC2(C1)c1[nH]c3c(c1C(=O)NC21CC1)CCc1cnc(Cl)cc1-3.O=C1c2cc(Cl)ncc2CCC1Br
• InChI: InChI=1S/C23H25ClN4O3.C14H20N2O4.C9H7BrClNO/c1-21(2,3)31-20(30)28-10-22(11-28)18-16(19(29)27-23(22)6-7-23)13-5-4-12-9-25-15(24)8-14(12)17(13)26-18;1-12(2,3)20-11(19)16-7-13(8-16)9(17)6-10(18)15-14(13)4-5-14;10-7-2-1-5-4-12-8(11)3-6(5)9(7)13/h8-9,26H,4-7,10-11H2,1-3H3,(H,27,29);4-8H2,1-3H3,(H,15,18);3-4,7H,1-2H2
• InChIKey: IAQLMQDDKNLHDW-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 192.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.77
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158643239?

The IUPAC name of CID 158643239 (CID 158643239) is not available.

What is the SMILES notation for CID 158643239?

The canonical SMILES for CID 158643239 is CC(C)(C)OC(=O)N1CC2(C1)C(=O)CC(=O)NC21CC1.CC(C)(C)OC(=O)N1CC2(C1)c1[nH]c3c(c1C(=O)NC21CC1)CCc1cnc(Cl)cc1-3.O=C1c2cc(Cl)ncc2CCC1Br.

What is the InChIKey of CID 158643239?

The InChIKey is IAQLMQDDKNLHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3.C14H20N2O4.C9H7BrClNO/c1-21(2,3)31-20(30)28-10-22(11-28)18-16(19(29)27-23(22)6-7-23)13-5-4-12-9-25-15(24)8-14(12)17(13)26-18;1-12(2,3)20-11(19)16-7-13(8-16)9(17)6-10(18)15-14(13)4-5-14;10-7-2-1-5-4-12-8(11)3-6(5)9(7)13/h8-9,26H,4-7,10-11H2,1-3H3,(H,27,29);4-8H2,1-3H3,(H,15,18);3-4,7H,1-2H2.

What are the key properties of CID 158643239?

CID 158643239 has a molecular weight of 981.77 g/mol, XLogP of 7.07, 0 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158643239 is sourced from PubChem (CID 158643239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).