CID 161180467

C53H56BrN9O8 — CID 161180467

About CID 161180467

CID 161180467 (PubChem CID 161180467) has the molecular formula C53H56BrN9O8 and a molecular weight of 1026.99 g/mol.

Molecular Properties

• Compound Name: CID 161180467
• PubChem CID: 161180467
• Molecular Formula: C53H56BrN9O8
• Molecular Weight: 1026.99 g/mol
• Exact Mass: 1025.34
• IUPAC Name: —
• SMILES: CC(C)(C)OC(=O)N1CC2(C1)C(=O)CC(=O)NC21CC1.COc1ccc(-c2ncc3c(n2)-c2[nH]c4c(c2CC3)C(=O)NC2(CC2)C42CNC2)cc1.COc1ccc(-c2ncc3c(n2)C(=O)C(Br)CC3)cc1
• InChI: InChI=1S/C24H23N5O2.C15H13BrN2O2.C14H20N2O4/c1-31-15-5-2-13(3-6-15)21-26-10-14-4-7-16-17-20(27-19(16)18(14)28-21)23(11-25-12-23)24(8-9-24)29-22(17)30;1-20-11-5-2-9(3-6-11)15-17-8-10-4-7-12(16)14(19)13(10)18-15;1-12(2,3)20-11(19)16-7-13(8-16)9(17)6-10(18)15-14(13)4-5-14/h2-3,5-6,10,25,27H,4,7-9,11-12H2,1H3,(H,29,30);2-3,5-6,8,12H,4,7H2,1H3;4-8H2,1-3H3,(H,15,18)
• InChIKey: USJNNGVJTXHWIM-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 219.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.99
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 161180467?

The IUPAC name of CID 161180467 (CID 161180467) is not available.

What is the SMILES notation for CID 161180467?

The canonical SMILES for CID 161180467 is CC(C)(C)OC(=O)N1CC2(C1)C(=O)CC(=O)NC21CC1.COc1ccc(-c2ncc3c(n2)-c2[nH]c4c(c2CC3)C(=O)NC2(CC2)C42CNC2)cc1.COc1ccc(-c2ncc3c(n2)C(=O)C(Br)CC3)cc1.

What is the InChIKey of CID 161180467?

The InChIKey is USJNNGVJTXHWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2.C15H13BrN2O2.C14H20N2O4/c1-31-15-5-2-13(3-6-15)21-26-10-14-4-7-16-17-20(27-19(16)18(14)28-21)23(11-25-12-23)24(8-9-24)29-22(17)30;1-20-11-5-2-9(3-6-11)15-17-8-10-4-7-12(16)14(19)13(10)18-15;1-12(2,3)20-11(19)16-7-13(8-16)9(17)6-10(18)15-14(13)4-5-14/h2-3,5-6,10,25,27H,4,7-9,11-12H2,1H3,(H,29,30);2-3,5-6,8,12H,4,7H2,1H3;4-8H2,1-3H3,(H,15,18).

What are the key properties of CID 161180467?

CID 161180467 has a molecular weight of 1026.99 g/mol, XLogP of 6.25, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161180467 is sourced from PubChem (CID 161180467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).