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

C106H130Cl2N8O12S2 — CID 159574018

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

(1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-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)-2,7,9-trimethyl-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-[2,7-dimethyl-5-(4-methylphenyl)-9-methylsulfonyl-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-[(2-methylpropan-2-yl)oxy]-1-[2,7,9-trimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one (PubChem CID 159574018) has the molecular formula C106H130Cl2N8O12S2 and a molecular weight of 1843.29 g/mol. Its IUPAC name is (1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-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)-2,7,9-trimethyl-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-[2,7-dimethyl-5-(4-methylphenyl)-9-methylsulfonyl-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-[(2-methylpropan-2-yl)oxy]-1-[2,7,9-trimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one.

Molecular Properties

• Compound Name: (1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-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)-2,7,9-trimethyl-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-[2,7-dimethyl-5-(4-methylphenyl)-9-methylsulfonyl-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-[(2-methylpropan-2-yl)oxy]-1-[2,7,9-trimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one
• PubChem CID: 159574018
• Molecular Formula: C106H130Cl2N8O12S2
• Molecular Weight: 1843.29 g/mol
• Exact Mass: 1840.86
• IUPAC Name: (1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-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)-2,7,9-trimethyl-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-[2,7-dimethyl-5-(4-methylphenyl)-9-methylsulfonyl-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-[(2-methylpropan-2-yl)oxy]-1-[2,7,9-trimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one
• SMILES: CC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(C)n3CCN2C)c1-c1ccc(C)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(C)n3CCN2C)c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(C)n3CCN2S(C)(=O)=O)c1-c1ccc(C)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(C)n3CCN2S(C)(=O)=O)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C27H34N2O4S.C27H34N2O2.C26H31ClN2O4S.C26H31ClN2O2/c1-16-9-11-20(12-10-16)23-21-15-17(2)28-13-14-29(34(8,31)32)24(25(21)28)18(3)22(23)26(19(4)30)33-27(5,6)7;1-16-9-11-20(12-10-16)23-21-15-17(2)29-14-13-28(8)24(25(21)29)18(3)22(23)26(19(4)30)31-27(5,6)7;1-15-14-20-22(18-8-10-19(27)11-9-18)21(25(17(3)30)33-26(4,5)6)16(2)23-24(20)28(15)12-13-29(23)34(7,31)32;1-15-14-20-22(18-8-10-19(27)11-9-18)21(25(17(3)30)31-26(4,5)6)16(2)23-24(20)29(15)13-12-28(23)7/h9-12,15,26H,13-14H2,1-8H3;9-12,15,26H,13-14H2,1-8H3;8-11,14,25H,12-13H2,1-7H3;8-11,14,25H,12-13H2,1-7H3/t2*26-;2*25-/m1111/s1
• InChIKey: MIECSAWIGOYSKS-PAZMYDSVSA-N
• XLogP: 23.86
• TPSA: 206.16 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1843.29
LogP ≤ 5	23.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of (1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-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)-2,7,9-trimethyl-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-[2,7-dimethyl-5-(4-methylphenyl)-9-methylsulfonyl-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-[(2-methylpropan-2-yl)oxy]-1-[2,7,9-trimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one (CID 159574018) is (1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-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)-2,7,9-trimethyl-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-[2,7-dimethyl-5-(4-methylphenyl)-9-methylsulfonyl-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-[(2-methylpropan-2-yl)oxy]-1-[2,7,9-trimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one.

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

The canonical SMILES for (1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-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)-2,7,9-trimethyl-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-[2,7-dimethyl-5-(4-methylphenyl)-9-methylsulfonyl-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-[(2-methylpropan-2-yl)oxy]-1-[2,7,9-trimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(C)n3CCN2C)c1-c1ccc(C)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(C)n3CCN2C)c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(C)n3CCN2S(C)(=O)=O)c1-c1ccc(C)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(C)n3CCN2S(C)(=O)=O)c1-c1ccc(Cl)cc1.

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

The InChIKey is MIECSAWIGOYSKS-PAZMYDSVSA-N. The full InChI is InChI=1S/C27H34N2O4S.C27H34N2O2.C26H31ClN2O4S.C26H31ClN2O2/c1-16-9-11-20(12-10-16)23-21-15-17(2)28-13-14-29(34(8,31)32)24(25(21)28)18(3)22(23)26(19(4)30)33-27(5,6)7;1-16-9-11-20(12-10-16)23-21-15-17(2)29-14-13-28(8)24(25(21)29)18(3)22(23)26(19(4)30)31-27(5,6)7;1-15-14-20-22(18-8-10-19(27)11-9-18)21(25(17(3)30)33-26(4,5)6)16(2)23-24(20)28(15)12-13-29(23)34(7,31)32;1-15-14-20-22(18-8-10-19(27)11-9-18)21(25(17(3)30)31-26(4,5)6)16(2)23-24(20)29(15)13-12-28(23)7/h9-12,15,26H,13-14H2,1-8H3;9-12,15,26H,13-14H2,1-8H3;8-11,14,25H,12-13H2,1-7H3;8-11,14,25H,12-13H2,1-7H3/t2*26-;2*25-/m1111/s1.

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

(1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-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)-2,7,9-trimethyl-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-[2,7-dimethyl-5-(4-methylphenyl)-9-methylsulfonyl-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-[(2-methylpropan-2-yl)oxy]-1-[2,7,9-trimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one has a molecular weight of 1843.29 g/mol, XLogP of 23.86, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-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)-2,7,9-trimethyl-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-[2,7-dimethyl-5-(4-methylphenyl)-9-methylsulfonyl-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-[(2-methylpropan-2-yl)oxy]-1-[2,7,9-trimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one is sourced from PubChem (CID 159574018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).