hexyl 6-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)hexanoate

C30H35NO4 — CID 3114101

About hexyl 6-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)hexanoate

hexyl 6-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)hexanoate (PubChem CID 3114101) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is hexyl 6-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)hexanoate.

Molecular Properties

• Compound Name: hexyl 6-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)hexanoate
• PubChem CID: 3114101
• Molecular Formula: C30H35NO4
• Molecular Weight: 473.61 g/mol
• Exact Mass: 473.26
• IUPAC Name: hexyl 6-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)hexanoate
• SMILES: CCCCCCOC(=O)CCCCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
• InChI: InChI=1S/C30H35NO4/c1-2-3-4-12-19-35-24(32)17-6-5-11-18-31-29(33)27-25-20-13-7-8-14-21(20)26(28(27)30(31)34)23-16-10-9-15-22(23)25/h7-10,13-16,25-28H,2-6,11-12,17-19H2,1H3
• InChIKey: GGLPRZAWNPLQJN-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.61
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexyl 6-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)hexanoate?

The IUPAC name of hexyl 6-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)hexanoate (CID 3114101) is hexyl 6-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)hexanoate.

What is the SMILES notation for hexyl 6-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)hexanoate?

The canonical SMILES for hexyl 6-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)hexanoate is CCCCCCOC(=O)CCCCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O.

What is the InChIKey of hexyl 6-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)hexanoate?

The InChIKey is GGLPRZAWNPLQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4/c1-2-3-4-12-19-35-24(32)17-6-5-11-18-31-29(33)27-25-20-13-7-8-14-21(20)26(28(27)30(31)34)23-16-10-9-15-22(23)25/h7-10,13-16,25-28H,2-6,11-12,17-19H2,1H3.

What are the key properties of hexyl 6-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)hexanoate?

hexyl 6-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)hexanoate has a molecular weight of 473.61 g/mol, XLogP of 5.56, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 6-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)hexanoate is sourced from PubChem (CID 3114101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).