(2S)-2-[5-(4-chlorophenyl)-9-(5-methoxypyrimidin-2-yl)-2,7-dimethyl-11-phenyl-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

C35H35ClN4O4 — CID 134606675

About (2S)-2-[5-(4-chlorophenyl)-9-(5-methoxypyrimidin-2-yl)-2,7-dimethyl-11-phenyl-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-[5-(4-chlorophenyl)-9-(5-methoxypyrimidin-2-yl)-2,7-dimethyl-11-phenyl-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 134606675) has the molecular formula C35H35ClN4O4 and a molecular weight of 611.14 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-9-(5-methoxypyrimidin-2-yl)-2,7-dimethyl-11-phenyl-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-[5-(4-chlorophenyl)-9-(5-methoxypyrimidin-2-yl)-2,7-dimethyl-11-phenyl-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: 134606675
• Molecular Formula: C35H35ClN4O4
• Molecular Weight: 611.14 g/mol
• Exact Mass: 610.23
• IUPAC Name: (2S)-2-[5-(4-chlorophenyl)-9-(5-methoxypyrimidin-2-yl)-2,7-dimethyl-11-phenyl-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: COc1cnc(N2CC(c3ccccc3)n3c(C)cc4c(-c5ccc(Cl)cc5)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c43)nc1
• InChI: InChI=1S/C35H35ClN4O4/c1-20-16-26-29(23-12-14-24(36)15-13-23)28(32(33(41)42)44-35(3,4)5)21(2)30-31(26)40(20)27(22-10-8-7-9-11-22)19-39(30)34-37-17-25(43-6)18-38-34/h7-18,27,32H,19H2,1-6H3,(H,41,42)/t27?,32-/m0/s1
• InChIKey: ORQOHRKWGRKWQW-YCUNKVRLSA-N
• XLogP: 8.06
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.14
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-chlorophenyl)-9-(5-methoxypyrimidin-2-yl)-2,7-dimethyl-11-phenyl-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-[5-(4-chlorophenyl)-9-(5-methoxypyrimidin-2-yl)-2,7-dimethyl-11-phenyl-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 134606675) is (2S)-2-[5-(4-chlorophenyl)-9-(5-methoxypyrimidin-2-yl)-2,7-dimethyl-11-phenyl-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-[5-(4-chlorophenyl)-9-(5-methoxypyrimidin-2-yl)-2,7-dimethyl-11-phenyl-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-[5-(4-chlorophenyl)-9-(5-methoxypyrimidin-2-yl)-2,7-dimethyl-11-phenyl-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 COc1cnc(N2CC(c3ccccc3)n3c(C)cc4c(-c5ccc(Cl)cc5)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c43)nc1.

What is the InChIKey of (2S)-2-[5-(4-chlorophenyl)-9-(5-methoxypyrimidin-2-yl)-2,7-dimethyl-11-phenyl-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 ORQOHRKWGRKWQW-YCUNKVRLSA-N. The full InChI is InChI=1S/C35H35ClN4O4/c1-20-16-26-29(23-12-14-24(36)15-13-23)28(32(33(41)42)44-35(3,4)5)21(2)30-31(26)40(20)27(22-10-8-7-9-11-22)19-39(30)34-37-17-25(43-6)18-38-34/h7-18,27,32H,19H2,1-6H3,(H,41,42)/t27?,32-/m0/s1.

What are the key properties of (2S)-2-[5-(4-chlorophenyl)-9-(5-methoxypyrimidin-2-yl)-2,7-dimethyl-11-phenyl-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-[5-(4-chlorophenyl)-9-(5-methoxypyrimidin-2-yl)-2,7-dimethyl-11-phenyl-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 611.14 g/mol, XLogP of 8.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-(4-chlorophenyl)-9-(5-methoxypyrimidin-2-yl)-2,7-dimethyl-11-phenyl-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 134606675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).