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

C30H28N8O2 — CID 56955289

IUPAC(2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-(tetrazolo[1,5-a]pyridin-6-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](c3ccc4nnnn4c3)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C30H28N8O2/c39-27-18-36(21-12-13-35(17-21)15-19-6-2-1-3-7-19)30(40)25-14-23-22-8-4-5-9-24(22)31-28(23)29(38(25)27)20-10-11-26-32-33-34-37(26)16-20/h1-11,16,21,25,29,31H,12-15,17-18H2/t21-,25-,29-/m1/s1
InChIKeyUKNKCYGLXUUOFT-PRNYMFJNSA-N
MW532.61 g/mol
LogP2.57
Rot. Bonds4

About (2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-(tetrazolo[1,5-a]pyridin-6-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-(tetrazolo[1,5-a]pyridin-6-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 56955289) has the molecular formula C30H28N8O2 and a molecular weight of 532.61 g/mol. Its IUPAC name is (2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-(tetrazolo[1,5-a]pyridin-6-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)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-(tetrazolo[1,5-a]pyridin-6-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID56955289
Molecular FormulaC30H28N8O2
Molecular Weight532.61 g/mol
Exact Mass532.23
IUPAC Name(2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-(tetrazolo[1,5-a]pyridin-6-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](c3ccc4nnnn4c3)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C30H28N8O2/c39-27-18-36(21-12-13-35(17-21)15-19-6-2-1-3-7-19)30(40)25-14-23-22-8-4-5-9-24(22)31-28(23)29(38(25)27)20-10-11-26-32-33-34-37(26)16-20/h1-11,16,21,25,29,31H,12-15,17-18H2/t21-,25-,29-/m1/s1
InChIKeyUKNKCYGLXUUOFT-PRNYMFJNSA-N
XLogP2.57
TPSA102.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 52.57
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)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-(tetrazolo[1,5-a]pyridin-6-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)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-(tetrazolo[1,5-a]pyridin-6-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)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-(tetrazolo[1,5-a]pyridin-6-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 56955289) is (2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-(tetrazolo[1,5-a]pyridin-6-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)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-(tetrazolo[1,5-a]pyridin-6-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)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-(tetrazolo[1,5-a]pyridin-6-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](c3ccc4nnnn4c3)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of (2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-(tetrazolo[1,5-a]pyridin-6-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 UKNKCYGLXUUOFT-PRNYMFJNSA-N. The full InChI is InChI=1S/C30H28N8O2/c39-27-18-36(21-12-13-35(17-21)15-19-6-2-1-3-7-19)30(40)25-14-23-22-8-4-5-9-24(22)31-28(23)29(38(25)27)20-10-11-26-32-33-34-37(26)16-20/h1-11,16,21,25,29,31H,12-15,17-18H2/t21-,25-,29-/m1/s1.
What are the key properties of (2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-(tetrazolo[1,5-a]pyridin-6-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-(tetrazolo[1,5-a]pyridin-6-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 532.61 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-(tetrazolo[1,5-a]pyridin-6-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 56955289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).