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

C33H30N4O6 — CID 56954978

IUPAC(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(1,3-benzodioxol-5-ylmethyl)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(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C33H30N4O6/c38-30-16-36(21-9-10-35(15-21)14-19-5-7-26-28(11-19)42-17-40-26)33(39)25-13-23-22-3-1-2-4-24(22)34-31(23)32(37(25)30)20-6-8-27-29(12-20)43-18-41-27/h1-8,11-12,21,25,32,34H,9-10,13-18H2/t21-,25-,32-/m1/s1
InChIKeySUZCPGPQKAJVFM-NZERDHAXSA-N
MW578.63 g/mol
LogP3.58
Rot. Bonds4

About (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(1,3-benzodioxol-5-ylmethyl)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-(1,3-benzodioxol-5-ylmethyl)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 56954978) has the molecular formula C33H30N4O6 and a molecular weight of 578.63 g/mol. Its IUPAC name is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(1,3-benzodioxol-5-ylmethyl)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-(1,3-benzodioxol-5-ylmethyl)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 CID56954978
Molecular FormulaC33H30N4O6
Molecular Weight578.63 g/mol
Exact Mass578.22
IUPAC Name(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(1,3-benzodioxol-5-ylmethyl)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(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C33H30N4O6/c38-30-16-36(21-9-10-35(15-21)14-19-5-7-26-28(11-19)42-17-40-26)33(39)25-13-23-22-3-1-2-4-24(22)34-31(23)32(37(25)30)20-6-8-27-29(12-20)43-18-41-27/h1-8,11-12,21,25,32,34H,9-10,13-18H2/t21-,25-,32-/m1/s1
InChIKeySUZCPGPQKAJVFM-NZERDHAXSA-N
XLogP3.58
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.63
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1,3-benzodioxol-5-ylmethyl)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-(1,3-benzodioxol-5-ylmethyl)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-(1,3-benzodioxol-5-ylmethyl)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 56954978) is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(1,3-benzodioxol-5-ylmethyl)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-(1,3-benzodioxol-5-ylmethyl)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-(1,3-benzodioxol-5-ylmethyl)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(Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(1,3-benzodioxol-5-ylmethyl)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 SUZCPGPQKAJVFM-NZERDHAXSA-N. The full InChI is InChI=1S/C33H30N4O6/c38-30-16-36(21-9-10-35(15-21)14-19-5-7-26-28(11-19)42-17-40-26)33(39)25-13-23-22-3-1-2-4-24(22)34-31(23)32(37(25)30)20-6-8-27-29(12-20)43-18-41-27/h1-8,11-12,21,25,32,34H,9-10,13-18H2/t21-,25-,32-/m1/s1.
What are the key properties of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(1,3-benzodioxol-5-ylmethyl)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-(1,3-benzodioxol-5-ylmethyl)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 578.63 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(1,3-benzodioxol-5-ylmethyl)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 56954978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).