2-[5-[[(3-iodobenzoyl)amino]methyl]-14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid

C34H34IN3O4 — CID 90355836

About 2-[5-[[(3-iodobenzoyl)amino]methyl]-14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid

2-[5-[[(3-iodobenzoyl)amino]methyl]-14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid (PubChem CID 90355836) has the molecular formula C34H34IN3O4 and a molecular weight of 675.57 g/mol. Its IUPAC name is 2-[5-[[(3-iodobenzoyl)amino]methyl]-14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[(3-iodobenzoyl)amino]methyl]-14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid
• PubChem CID: 90355836
• Molecular Formula: C34H34IN3O4
• Molecular Weight: 675.57 g/mol
• Exact Mass: 675.16
• IUPAC Name: 2-[5-[[(3-iodobenzoyl)amino]methyl]-14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid
• SMILES: Cc1ccnc(NCCCOc2ccc3c(c2)Cc2cc(CNC(=O)c4cccc(I)c4)ccc2C(CC(=O)O)C3)c1
• InChI: InChI=1S/C34H34IN3O4/c1-22-10-12-37-32(14-22)36-11-3-13-42-30-8-7-24-16-28(20-33(39)40)31-9-6-23(15-27(31)17-26(24)19-30)21-38-34(41)25-4-2-5-29(35)18-25/h2,4-10,12,14-15,18-19,28H,3,11,13,16-17,20-21H2,1H3,(H,36,37)(H,38,41)(H,39,40)
• InChIKey: WFMFNVNHRFXBAZ-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.57
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3-iodobenzoyl)amino]methyl]-14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid?

The IUPAC name of 2-[5-[[(3-iodobenzoyl)amino]methyl]-14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid (CID 90355836) is 2-[5-[[(3-iodobenzoyl)amino]methyl]-14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid.

What is the SMILES notation for 2-[5-[[(3-iodobenzoyl)amino]methyl]-14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid?

The canonical SMILES for 2-[5-[[(3-iodobenzoyl)amino]methyl]-14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid is Cc1ccnc(NCCCOc2ccc3c(c2)Cc2cc(CNC(=O)c4cccc(I)c4)ccc2C(CC(=O)O)C3)c1.

What is the InChIKey of 2-[5-[[(3-iodobenzoyl)amino]methyl]-14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid?

The InChIKey is WFMFNVNHRFXBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34IN3O4/c1-22-10-12-37-32(14-22)36-11-3-13-42-30-8-7-24-16-28(20-33(39)40)31-9-6-23(15-27(31)17-26(24)19-30)21-38-34(41)25-4-2-5-29(35)18-25/h2,4-10,12,14-15,18-19,28H,3,11,13,16-17,20-21H2,1H3,(H,36,37)(H,38,41)(H,39,40).

What are the key properties of 2-[5-[[(3-iodobenzoyl)amino]methyl]-14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid?

2-[5-[[(3-iodobenzoyl)amino]methyl]-14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid has a molecular weight of 675.57 g/mol, XLogP of 6.51, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[(3-iodobenzoyl)amino]methyl]-14-[3-[(4-methyl-2-pyridinyl)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]acetic acid is sourced from PubChem (CID 90355836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).