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

C31H29N5O4 — CID 56955085

IUPAC(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(pyridin-2-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(Cc2ccccn2)C1
InChIInChI=1S/C31H29N5O4/c37-28-17-35(21-10-12-34(16-21)15-20-5-3-4-11-32-20)31(38)25-14-23-22-6-1-2-7-24(22)33-29(23)30(36(25)28)19-8-9-26-27(13-19)40-18-39-26/h1-9,11,13,21,25,30,33H,10,12,14-18H2/t21-,25-,30-/m1/s1
InChIKeyANDFVHKJKQGFLR-WIISGGPLSA-N
MW535.60 g/mol
LogP3.25
Rot. Bonds4

About (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(pyridin-2-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-(pyridin-2-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 56955085) has the molecular formula C31H29N5O4 and a molecular weight of 535.60 g/mol. Its IUPAC name is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(pyridin-2-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-(pyridin-2-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 CID56955085
Molecular FormulaC31H29N5O4
Molecular Weight535.60 g/mol
Exact Mass535.22
IUPAC Name(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(pyridin-2-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(Cc2ccccn2)C1
InChIInChI=1S/C31H29N5O4/c37-28-17-35(21-10-12-34(16-21)15-20-5-3-4-11-32-20)31(38)25-14-23-22-6-1-2-7-24(22)33-29(23)30(36(25)28)19-8-9-26-27(13-19)40-18-39-26/h1-9,11,13,21,25,30,33H,10,12,14-18H2/t21-,25-,30-/m1/s1
InChIKeyANDFVHKJKQGFLR-WIISGGPLSA-N
XLogP3.25
TPSA91.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 53.25
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-(pyridin-2-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-(pyridin-2-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-(pyridin-2-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 56955085) is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(pyridin-2-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-(pyridin-2-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-(pyridin-2-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(Cc2ccccn2)C1.
What is the InChIKey of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(pyridin-2-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 ANDFVHKJKQGFLR-WIISGGPLSA-N. The full InChI is InChI=1S/C31H29N5O4/c37-28-17-35(21-10-12-34(16-21)15-20-5-3-4-11-32-20)31(38)25-14-23-22-6-1-2-7-24(22)33-29(23)30(36(25)28)19-8-9-26-27(13-19)40-18-39-26/h1-9,11,13,21,25,30,33H,10,12,14-18H2/t21-,25-,30-/m1/s1.
What are the key properties of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(pyridin-2-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-(pyridin-2-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 535.60 g/mol, XLogP of 3.25, 4 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-(pyridin-2-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 56955085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).