(2S)-2-[9-(5-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H40N4O4 — CID 159919765

About (2S)-2-[9-(5-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[9-(5-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 159919765) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is (2S)-2-[9-(5-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[9-(5-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 159919765
• Molecular Formula: C33H40N4O4
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.30
• IUPAC Name: (2S)-2-[9-(5-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CCCCOc1cnc(N2CCn3c(C)cc4c(-c5ccc(C)cc5)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c43)nc1
• InChI: InChI=1S/C33H40N4O4/c1-8-9-16-40-24-18-34-32(35-19-24)37-15-14-36-21(3)17-25-27(23-12-10-20(2)11-13-23)26(22(4)28(37)29(25)36)30(31(38)39)41-33(5,6)7/h10-13,17-19,30H,8-9,14-16H2,1-7H3,(H,38,39)/t30-/m0/s1
• InChIKey: AHLVVNYSOCAZGZ-PMERELPUSA-N
• XLogP: 7.29
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9-(5-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[9-(5-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 159919765) is (2S)-2-[9-(5-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[9-(5-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[9-(5-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCCCOc1cnc(N2CCn3c(C)cc4c(-c5ccc(C)cc5)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c43)nc1.

What is the InChIKey of (2S)-2-[9-(5-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is AHLVVNYSOCAZGZ-PMERELPUSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-8-9-16-40-24-18-34-32(35-19-24)37-15-14-36-21(3)17-25-27(23-12-10-20(2)11-13-23)26(22(4)28(37)29(25)36)30(31(38)39)41-33(5,6)7/h10-13,17-19,30H,8-9,14-16H2,1-7H3,(H,38,39)/t30-/m0/s1.

What are the key properties of (2S)-2-[9-(5-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[9-(5-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 556.71 g/mol, XLogP of 7.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[9-(5-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 159919765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).