(2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-10-(3-morpholin-4-ylpropyl)-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

C32H42ClN3O6S — CID 134606631

About (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-10-(3-morpholin-4-ylpropyl)-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-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-10-(3-morpholin-4-ylpropyl)-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 134606631) has the molecular formula C32H42ClN3O6S and a molecular weight of 632.22 g/mol. Its IUPAC name is (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-10-(3-morpholin-4-ylpropyl)-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-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-10-(3-morpholin-4-ylpropyl)-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: 134606631
• Molecular Formula: C32H42ClN3O6S
• Molecular Weight: 632.22 g/mol
• Exact Mass: 631.25
• IUPAC Name: (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-10-(3-morpholin-4-ylpropyl)-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(S(C)(=O)=O)[C@@H](CCCN1CCOCC1)C3
• InChI: InChI=1S/C32H42ClN3O6S/c1-20-18-25-27(22-9-11-23(33)12-10-22)26(30(31(37)38)42-32(3,4)5)21(2)28-29(25)35(20)19-24(36(28)43(6,39)40)8-7-13-34-14-16-41-17-15-34/h9-12,18,24,30H,7-8,13-17,19H2,1-6H3,(H,37,38)/t24-,30-/m0/s1
• InChIKey: QZNWEJXHRORFIG-NGQVCNFZSA-N
• XLogP: 5.78
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.22
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-10-(3-morpholin-4-ylpropyl)-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-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-10-(3-morpholin-4-ylpropyl)-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 134606631) is (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-10-(3-morpholin-4-ylpropyl)-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-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-10-(3-morpholin-4-ylpropyl)-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-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-10-(3-morpholin-4-ylpropyl)-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(S(C)(=O)=O)[C@@H](CCCN1CCOCC1)C3.

What is the InChIKey of (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-10-(3-morpholin-4-ylpropyl)-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 QZNWEJXHRORFIG-NGQVCNFZSA-N. The full InChI is InChI=1S/C32H42ClN3O6S/c1-20-18-25-27(22-9-11-23(33)12-10-22)26(30(31(37)38)42-32(3,4)5)21(2)28-29(25)35(20)19-24(36(28)43(6,39)40)8-7-13-34-14-16-41-17-15-34/h9-12,18,24,30H,7-8,13-17,19H2,1-6H3,(H,37,38)/t24-,30-/m0/s1.

What are the key properties of (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-10-(3-morpholin-4-ylpropyl)-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-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-10-(3-morpholin-4-ylpropyl)-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 632.22 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-10-(3-morpholin-4-ylpropyl)-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 134606631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).