2-[4-[5-[5-(6-methylheptoxy)-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl]-2-pyridinyl]cyclohexyl]acetic acid

C28H37N5O4 — CID 90433135

About 2-[4-[5-[5-(6-methylheptoxy)-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl]-2-pyridinyl]cyclohexyl]acetic acid

2-[4-[5-[5-(6-methylheptoxy)-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl]-2-pyridinyl]cyclohexyl]acetic acid (PubChem CID 90433135) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is 2-[4-[5-[5-(6-methylheptoxy)-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl]-2-pyridinyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[5-(6-methylheptoxy)-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl]-2-pyridinyl]cyclohexyl]acetic acid
• PubChem CID: 90433135
• Molecular Formula: C28H37N5O4
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.28
• IUPAC Name: 2-[4-[5-[5-(6-methylheptoxy)-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl]-2-pyridinyl]cyclohexyl]acetic acid
• SMILES: CC(C)CCCCCOc1nc2c3c(n1)OCCN(c1ccc(C4CCC(CC(=O)O)CC4)nc1)C3=N2
• InChI: InChI=1S/C28H37N5O4/c1-18(2)6-4-3-5-14-37-28-31-25-24-26(30-25)33(13-15-36-27(24)32-28)21-11-12-22(29-17-21)20-9-7-19(8-10-20)16-23(34)35/h11-12,17-20H,3-10,13-16H2,1-2H3,(H,34,35)
• InChIKey: KNRKHKQSUDZJDO-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 110.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[5-(6-methylheptoxy)-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl]-2-pyridinyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[5-[5-(6-methylheptoxy)-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl]-2-pyridinyl]cyclohexyl]acetic acid (CID 90433135) is 2-[4-[5-[5-(6-methylheptoxy)-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl]-2-pyridinyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[5-[5-(6-methylheptoxy)-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl]-2-pyridinyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[5-[5-(6-methylheptoxy)-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl]-2-pyridinyl]cyclohexyl]acetic acid is CC(C)CCCCCOc1nc2c3c(n1)OCCN(c1ccc(C4CCC(CC(=O)O)CC4)nc1)C3=N2.

What is the InChIKey of 2-[4-[5-[5-(6-methylheptoxy)-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl]-2-pyridinyl]cyclohexyl]acetic acid?

The InChIKey is KNRKHKQSUDZJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4/c1-18(2)6-4-3-5-14-37-28-31-25-24-26(30-25)33(13-15-36-27(24)32-28)21-11-12-22(29-17-21)20-9-7-19(8-10-20)16-23(34)35/h11-12,17-20H,3-10,13-16H2,1-2H3,(H,34,35).

What are the key properties of 2-[4-[5-[5-(6-methylheptoxy)-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl]-2-pyridinyl]cyclohexyl]acetic acid?

2-[4-[5-[5-(6-methylheptoxy)-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl]-2-pyridinyl]cyclohexyl]acetic acid has a molecular weight of 507.64 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[5-(6-methylheptoxy)-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraen-11-yl]-2-pyridinyl]cyclohexyl]acetic acid is sourced from PubChem (CID 90433135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).