(1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-pyrimidin-2-yl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C29H31ClN4O2 — CID 158763407

About (1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-pyrimidin-2-yl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

(1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-pyrimidin-2-yl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 158763407) has the molecular formula C29H31ClN4O2 and a molecular weight of 503.05 g/mol. Its IUPAC name is (1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-pyrimidin-2-yl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

• Compound Name: (1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-pyrimidin-2-yl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• PubChem CID: 158763407
• Molecular Formula: C29H31ClN4O2
• Molecular Weight: 503.05 g/mol
• Exact Mass: 502.21
• IUPAC Name: (1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-pyrimidin-2-yl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• SMILES: CC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(C)n3CCN2c2ncccn2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C29H31ClN4O2/c1-17-16-22-24(20-8-10-21(30)11-9-20)23(27(19(3)35)36-29(4,5)6)18(2)25-26(22)33(17)14-15-34(25)28-31-12-7-13-32-28/h7-13,16,27H,14-15H2,1-6H3/t27-/m1/s1
• InChIKey: DKBCRVMRVIEBKD-HHHXNRCGSA-N
• XLogP: 6.97
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.05
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-pyrimidin-2-yl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The IUPAC name of (1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-pyrimidin-2-yl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 158763407) is (1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-pyrimidin-2-yl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

What is the SMILES notation for (1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-pyrimidin-2-yl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The canonical SMILES for (1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-pyrimidin-2-yl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(C)n3CCN2c2ncccn2)c1-c1ccc(Cl)cc1.

What is the InChIKey of (1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-pyrimidin-2-yl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The InChIKey is DKBCRVMRVIEBKD-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H31ClN4O2/c1-17-16-22-24(20-8-10-21(30)11-9-20)23(27(19(3)35)36-29(4,5)6)18(2)25-26(22)33(17)14-15-34(25)28-31-12-7-13-32-28/h7-13,16,27H,14-15H2,1-6H3/t27-/m1/s1.

What are the key properties of (1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-pyrimidin-2-yl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

(1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-pyrimidin-2-yl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 503.05 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-pyrimidin-2-yl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 158763407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).