(2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-9-[5-(oxan-4-yl)pyrimidin-2-yl]-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

C33H37ClN4O4 — CID 134407522

About (2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-9-[5-(oxan-4-yl)pyrimidin-2-yl]-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)-2,7-dimethyl-9-[5-(oxan-4-yl)pyrimidin-2-yl]-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 134407522) has the molecular formula C33H37ClN4O4 and a molecular weight of 589.14 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-9-[5-(oxan-4-yl)pyrimidin-2-yl]-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)-2,7-dimethyl-9-[5-(oxan-4-yl)pyrimidin-2-yl]-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: 134407522
• Molecular Formula: C33H37ClN4O4
• Molecular Weight: 589.14 g/mol
• Exact Mass: 588.25
• IUPAC Name: (2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-9-[5-(oxan-4-yl)pyrimidin-2-yl]-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: Cc1c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c2cc(C)n3c2c1N(c1ncc(C2CCOCC2)cn1)CC3
• InChI: InChI=1S/C33H37ClN4O4/c1-19-16-25-27(22-6-8-24(34)9-7-22)26(30(31(39)40)42-33(3,4)5)20(2)28-29(25)37(19)12-13-38(28)32-35-17-23(18-36-32)21-10-14-41-15-11-21/h6-9,16-18,21,30H,10-15H2,1-5H3,(H,39,40)/t30-/m0/s1
• InChIKey: ZWWNMEUKEKEZNL-PMERELPUSA-N
• XLogP: 7.36
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.14
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-9-[5-(oxan-4-yl)pyrimidin-2-yl]-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)-2,7-dimethyl-9-[5-(oxan-4-yl)pyrimidin-2-yl]-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 134407522) is (2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-9-[5-(oxan-4-yl)pyrimidin-2-yl]-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)-2,7-dimethyl-9-[5-(oxan-4-yl)pyrimidin-2-yl]-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)-2,7-dimethyl-9-[5-(oxan-4-yl)pyrimidin-2-yl]-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 Cc1c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c2cc(C)n3c2c1N(c1ncc(C2CCOCC2)cn1)CC3.

What is the InChIKey of (2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-9-[5-(oxan-4-yl)pyrimidin-2-yl]-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 ZWWNMEUKEKEZNL-PMERELPUSA-N. The full InChI is InChI=1S/C33H37ClN4O4/c1-19-16-25-27(22-6-8-24(34)9-7-22)26(30(31(39)40)42-33(3,4)5)20(2)28-29(25)37(19)12-13-38(28)32-35-17-23(18-36-32)21-10-14-41-15-11-21/h6-9,16-18,21,30H,10-15H2,1-5H3,(H,39,40)/t30-/m0/s1.

What are the key properties of (2S)-2-[5-(4-chlorophenyl)-2,7-dimethyl-9-[5-(oxan-4-yl)pyrimidin-2-yl]-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)-2,7-dimethyl-9-[5-(oxan-4-yl)pyrimidin-2-yl]-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 589.14 g/mol, XLogP of 7.36, 6 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)-2,7-dimethyl-9-[5-(oxan-4-yl)pyrimidin-2-yl]-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 134407522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).