2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-3-[2-(2H-tetrazol-5-yl)ethyl]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene

C33H29ClN6OS — CID 67901313

About 2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-3-[2-(2H-tetrazol-5-yl)ethyl]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene

2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-3-[2-(2H-tetrazol-5-yl)ethyl]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene (PubChem CID 67901313) has the molecular formula C33H29ClN6OS and a molecular weight of 593.16 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-3-[2-(2H-tetrazol-5-yl)ethyl]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-3-[2-(2H-tetrazol-5-yl)ethyl]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene
• PubChem CID: 67901313
• Molecular Formula: C33H29ClN6OS
• Molecular Weight: 593.16 g/mol
• Exact Mass: 592.18
• IUPAC Name: 2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-3-[2-(2H-tetrazol-5-yl)ethyl]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene
• SMILES: CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCc2nn[nH]n2)n3Cc2ccc(Cl)cc2)S1
• InChI: InChI=1S/C33H29ClN6OS/c1-21-17-27-30(41-20-26-12-9-24(18-35-26)23-5-3-2-4-6-23)15-13-28-32(27)33(42-21)29(14-16-31-36-38-39-37-31)40(28)19-22-7-10-25(34)11-8-22/h2-13,15,18,21H,14,16-17,19-20H2,1H3,(H,36,37,38,39)
• InChIKey: MOXOZZMQDZTZCS-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.16
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-3-[2-(2H-tetrazol-5-yl)ethyl]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene?

The IUPAC name of 2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-3-[2-(2H-tetrazol-5-yl)ethyl]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene (CID 67901313) is 2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-3-[2-(2H-tetrazol-5-yl)ethyl]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-3-[2-(2H-tetrazol-5-yl)ethyl]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene?

The canonical SMILES for 2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-3-[2-(2H-tetrazol-5-yl)ethyl]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene is CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCc2nn[nH]n2)n3Cc2ccc(Cl)cc2)S1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-3-[2-(2H-tetrazol-5-yl)ethyl]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene?

The InChIKey is MOXOZZMQDZTZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN6OS/c1-21-17-27-30(41-20-26-12-9-24(18-35-26)23-5-3-2-4-6-23)15-13-28-32(27)33(42-21)29(14-16-31-36-38-39-37-31)40(28)19-22-7-10-25(34)11-8-22/h2-13,15,18,21H,14,16-17,19-20H2,1H3,(H,36,37,38,39).

What are the key properties of 2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-3-[2-(2H-tetrazol-5-yl)ethyl]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene?

2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-3-[2-(2H-tetrazol-5-yl)ethyl]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene has a molecular weight of 593.16 g/mol, XLogP of 7.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-3-[2-(2H-tetrazol-5-yl)ethyl]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene is sourced from PubChem (CID 67901313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).