(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C32H29ClN4O4 — CID 69187406

About (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 69187406) has the molecular formula C32H29ClN4O4 and a molecular weight of 569.06 g/mol. Its IUPAC name is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

• Compound Name: (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• PubChem CID: 69187406
• Molecular Formula: C32H29ClN4O4
• Molecular Weight: 569.06 g/mol
• Exact Mass: 568.19
• IUPAC Name: (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• SMILES: O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2Cl)C1
• InChI: InChI=1S/C32H29ClN4O4/c33-24-7-3-1-5-20(24)15-35-12-11-21(16-35)36-17-29(38)37-26(32(36)39)14-23-22-6-2-4-8-25(22)34-30(23)31(37)19-9-10-27-28(13-19)41-18-40-27/h1-10,13,21,26,31,34H,11-12,14-18H2/t21-,26-,31-/m1/s1
• InChIKey: LAPVPEAJLPSLOG-PHAHWRSJSA-N
• XLogP: 4.51
• TPSA: 78.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.06
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The IUPAC name of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 69187406) is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

What is the SMILES notation for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The canonical SMILES for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2Cl)C1.

What is the InChIKey of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The InChIKey is LAPVPEAJLPSLOG-PHAHWRSJSA-N. The full InChI is InChI=1S/C32H29ClN4O4/c33-24-7-3-1-5-20(24)15-35-12-11-21(16-35)36-17-29(38)37-26(32(36)39)14-23-22-6-2-4-8-25(22)34-30(23)31(37)19-9-10-27-28(13-19)41-18-40-27/h1-10,13,21,26,31,34H,11-12,14-18H2/t21-,26-,31-/m1/s1.

What are the key properties of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 569.06 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 69187406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).