[1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate

C32H34N6O5S — CID 123738837

About [1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate

[1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate (PubChem CID 123738837) has the molecular formula C32H34N6O5S and a molecular weight of 614.73 g/mol. Its IUPAC name is [1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate.

Molecular Properties

• Compound Name: [1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate
• PubChem CID: 123738837
• Molecular Formula: C32H34N6O5S
• Molecular Weight: 614.73 g/mol
• Exact Mass: 614.23
• IUPAC Name: [1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate
• SMILES: CC(=O)OC1CC(c2nc(-c3ccc(NC(C)C)cc3)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1
• InChI: InChI=1S/C32H34N6O5S/c1-19(2)34-24-10-8-23(9-11-24)30-29-17-33-31-27(14-15-37(31)44(41,42)26-12-6-20(3)7-13-26)38(29)32(35-30)28-16-25(43-22(5)40)18-36(28)21(4)39/h6-15,17,19,25,28,34H,16,18H2,1-5H3
• InChIKey: VRTWJLYDQDFRBA-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 127.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.73
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate?

The IUPAC name of [1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate (CID 123738837) is [1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate.

What is the SMILES notation for [1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate?

The canonical SMILES for [1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate is CC(=O)OC1CC(c2nc(-c3ccc(NC(C)C)cc3)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1.

What is the InChIKey of [1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate?

The InChIKey is VRTWJLYDQDFRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O5S/c1-19(2)34-24-10-8-23(9-11-24)30-29-17-33-31-27(14-15-37(31)44(41,42)26-12-6-20(3)7-13-26)38(29)32(35-30)28-16-25(43-22(5)40)18-36(28)21(4)39/h6-15,17,19,25,28,34H,16,18H2,1-5H3.

What are the key properties of [1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate?

[1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate has a molecular weight of 614.73 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-acetyl-5-[5-(4-methylphenyl)sulfonyl-10-[4-(propan-2-ylamino)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 123738837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).