(5-methyl-2-propan-2-ylcyclohexyl) 2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate

C30H31Br2NO4 — CID 3119381

About (5-methyl-2-propan-2-ylcyclohexyl) 2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate

(5-methyl-2-propan-2-ylcyclohexyl) 2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate (PubChem CID 3119381) has the molecular formula C30H31Br2NO4 and a molecular weight of 629.39 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate.

Molecular Properties

• Compound Name: (5-methyl-2-propan-2-ylcyclohexyl) 2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
• PubChem CID: 3119381
• Molecular Formula: C30H31Br2NO4
• Molecular Weight: 629.39 g/mol
• Exact Mass: 627.06
• IUPAC Name: (5-methyl-2-propan-2-ylcyclohexyl) 2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
• SMILES: CC1CCC(C(C)C)C(OC(=O)CN2C(=O)C3C(C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)C1
• InChI: InChI=1S/C30H31Br2NO4/c1-16(2)18-13-12-17(3)14-23(18)37-24(34)15-33-27(35)25-26(28(33)36)30(32)20-9-5-4-8-19(20)29(25,31)21-10-6-7-11-22(21)30/h4-11,16-18,23,25-26H,12-15H2,1-3H3
• InChIKey: GMUKPJZLJWYQAV-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.39
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate?

The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate (CID 3119381) is (5-methyl-2-propan-2-ylcyclohexyl) 2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate.

What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate?

The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate is CC1CCC(C(C)C)C(OC(=O)CN2C(=O)C3C(C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)C1.

What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate?

The InChIKey is GMUKPJZLJWYQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Br2NO4/c1-16(2)18-13-12-17(3)14-23(18)37-24(34)15-33-27(35)25-26(28(33)36)30(32)20-9-5-4-8-19(20)29(25,31)21-10-6-7-11-22(21)30/h4-11,16-18,23,25-26H,12-15H2,1-3H3.

What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate?

(5-methyl-2-propan-2-ylcyclohexyl) 2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate has a molecular weight of 629.39 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate is sourced from PubChem (CID 3119381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).