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

C33H32N4O5 — CID 56954977

IUPAC(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(2-phenoxyethyl)pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(CCOc2ccccc2)C1
InChIInChI=1S/C33H32N4O5/c38-30-19-36(22-12-13-35(18-22)14-15-40-23-6-2-1-3-7-23)33(39)27-17-25-24-8-4-5-9-26(24)34-31(25)32(37(27)30)21-10-11-28-29(16-21)42-20-41-28/h1-11,16,22,27,32,34H,12-15,17-20H2/t22-,27-,32-/m1/s1
InChIKeyFUDBHAWOKCVAEO-ZGJWRPMSSA-N
MW564.64 g/mol
LogP3.73
Rot. Bonds6

About (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(2-phenoxyethyl)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-phenoxyethyl)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 56954977) has the molecular formula C33H32N4O5 and a molecular weight of 564.64 g/mol. Its IUPAC name is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(2-phenoxyethyl)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-phenoxyethyl)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 CID56954977
Molecular FormulaC33H32N4O5
Molecular Weight564.64 g/mol
Exact Mass564.24
IUPAC Name(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(2-phenoxyethyl)pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(CCOc2ccccc2)C1
InChIInChI=1S/C33H32N4O5/c38-30-19-36(22-12-13-35(18-22)14-15-40-23-6-2-1-3-7-23)33(39)27-17-25-24-8-4-5-9-26(24)34-31(25)32(37(27)30)21-10-11-28-29(16-21)42-20-41-28/h1-11,16,22,27,32,34H,12-15,17-20H2/t22-,27-,32-/m1/s1
InChIKeyFUDBHAWOKCVAEO-ZGJWRPMSSA-N
XLogP3.73
TPSA87.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(2-phenoxyethyl)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

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Frequently Asked Questions

What is the IUPAC name of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(2-phenoxyethyl)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-phenoxyethyl)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 56954977) is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(2-phenoxyethyl)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-phenoxyethyl)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-phenoxyethyl)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(CCOc2ccccc2)C1.
What is the InChIKey of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(2-phenoxyethyl)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 FUDBHAWOKCVAEO-ZGJWRPMSSA-N. The full InChI is InChI=1S/C33H32N4O5/c38-30-19-36(22-12-13-35(18-22)14-15-40-23-6-2-1-3-7-23)33(39)27-17-25-24-8-4-5-9-26(24)34-31(25)32(37(27)30)21-10-11-28-29(16-21)42-20-41-28/h1-11,16,22,27,32,34H,12-15,17-20H2/t22-,27-,32-/m1/s1.
What are the key properties of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(2-phenoxyethyl)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-phenoxyethyl)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 564.64 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(2-phenoxyethyl)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 56954977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).