2-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1-phenylpyrazolidin-3-one

C35H33ClN4O3S — CID 22452714

About 2-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1-phenylpyrazolidin-3-one

2-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1-phenylpyrazolidin-3-one (PubChem CID 22452714) has the molecular formula C35H33ClN4O3S and a molecular weight of 625.19 g/mol. Its IUPAC name is 2-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1-phenylpyrazolidin-3-one.

Molecular Properties

• Compound Name: 2-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1-phenylpyrazolidin-3-one
• PubChem CID: 22452714
• Molecular Formula: C35H33ClN4O3S
• Molecular Weight: 625.19 g/mol
• Exact Mass: 624.20
• IUPAC Name: 2-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1-phenylpyrazolidin-3-one
• SMILES: COc1ccc(-c2c(Cl)c(CN3C(=O)CCN3c3ccccc3)nc3sc4c(c23)CCN(Cc2ccccc2)C4)cc1OC
• InChI: InChI=1S/C35H33ClN4O3S/c1-42-28-14-13-24(19-29(28)43-2)32-33-26-15-17-38(20-23-9-5-3-6-10-23)22-30(26)44-35(33)37-27(34(32)36)21-40-31(41)16-18-39(40)25-11-7-4-8-12-25/h3-14,19H,15-18,20-22H2,1-2H3
• InChIKey: JNYGRHFUPHCHCY-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 58.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.19
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1-phenylpyrazolidin-3-one?

The IUPAC name of 2-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1-phenylpyrazolidin-3-one (CID 22452714) is 2-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1-phenylpyrazolidin-3-one.

What is the SMILES notation for 2-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1-phenylpyrazolidin-3-one?

The canonical SMILES for 2-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1-phenylpyrazolidin-3-one is COc1ccc(-c2c(Cl)c(CN3C(=O)CCN3c3ccccc3)nc3sc4c(c23)CCN(Cc2ccccc2)C4)cc1OC.

What is the InChIKey of 2-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1-phenylpyrazolidin-3-one?

The InChIKey is JNYGRHFUPHCHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClN4O3S/c1-42-28-14-13-24(19-29(28)43-2)32-33-26-15-17-38(20-23-9-5-3-6-10-23)22-30(26)44-35(33)37-27(34(32)36)21-40-31(41)16-18-39(40)25-11-7-4-8-12-25/h3-14,19H,15-18,20-22H2,1-2H3.

What are the key properties of 2-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1-phenylpyrazolidin-3-one?

2-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1-phenylpyrazolidin-3-one has a molecular weight of 625.19 g/mol, XLogP of 7.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1-phenylpyrazolidin-3-one is sourced from PubChem (CID 22452714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).