(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]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

C40H46N6O5 — CID 69164766

IUPAC(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]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
SMILESCN1CCN(CCCOc2ccc(CN3CC[C@@H](N4CC(=O)N5[C@H](c6ccc7c(c6)OCO7)c6[nH]c7ccccc7c6C[C@@H]5C4=O)C3)cc2)CC1
InChIInChI=1S/C40H46N6O5/c1-42-16-18-43(19-17-42)14-4-20-49-30-10-7-27(8-11-30)23-44-15-13-29(24-44)45-25-37(47)46-34(40(45)48)22-32-31-5-2-3-6-33(31)41-38(32)39(46)28-9-12-35-36(21-28)51-26-50-35/h2-3,5-12,21,29,34,39,41H,4,13-20,22-26H2,1H3/t29-,34-,39-/m1/s1
InChIKeyRYGTVLHZZBPMKD-NMKLJDBHSA-N
MW690.84 g/mol
LogP3.87
Rot. Bonds9

About (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]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-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]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 69164766) has the molecular formula C40H46N6O5 and a molecular weight of 690.84 g/mol. Its IUPAC name is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]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-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]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 CID69164766
Molecular FormulaC40H46N6O5
Molecular Weight690.84 g/mol
Exact Mass690.35
IUPAC Name(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]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
SMILESCN1CCN(CCCOc2ccc(CN3CC[C@@H](N4CC(=O)N5[C@H](c6ccc7c(c6)OCO7)c6[nH]c7ccccc7c6C[C@@H]5C4=O)C3)cc2)CC1
InChIInChI=1S/C40H46N6O5/c1-42-16-18-43(19-17-42)14-4-20-49-30-10-7-27(8-11-30)23-44-15-13-29(24-44)45-25-37(47)46-34(40(45)48)22-32-31-5-2-3-6-33(31)41-38(32)39(46)28-9-12-35-36(21-28)51-26-50-35/h2-3,5-12,21,29,34,39,41H,4,13-20,22-26H2,1H3/t29-,34-,39-/m1/s1
InChIKeyRYGTVLHZZBPMKD-NMKLJDBHSA-N
XLogP3.87
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.84
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]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-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]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 69164766) is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]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-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]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-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]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 CN1CCN(CCCOc2ccc(CN3CC[C@@H](N4CC(=O)N5[C@H](c6ccc7c(c6)OCO7)c6[nH]c7ccccc7c6C[C@@H]5C4=O)C3)cc2)CC1.
What is the InChIKey of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]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 RYGTVLHZZBPMKD-NMKLJDBHSA-N. The full InChI is InChI=1S/C40H46N6O5/c1-42-16-18-43(19-17-42)14-4-20-49-30-10-7-27(8-11-30)23-44-15-13-29(24-44)45-25-37(47)46-34(40(45)48)22-32-31-5-2-3-6-33(31)41-38(32)39(46)28-9-12-35-36(21-28)51-26-50-35/h2-3,5-12,21,29,34,39,41H,4,13-20,22-26H2,1H3/t29-,34-,39-/m1/s1.
What are the key properties of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]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-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]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 690.84 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]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 69164766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).