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

C27H25N5O4 — CID 10163036

IUPAC(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(3-imidazol-1-ylpropyl)-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)CN1CCCn1ccnc1
InChIInChI=1S/C27H25N5O4/c33-24-14-31(10-3-9-30-11-8-28-15-30)27(34)21-13-19-18-4-1-2-5-20(18)29-25(19)26(32(21)24)17-6-7-22-23(12-17)36-16-35-22/h1-2,4-8,11-12,15,21,26,29H,3,9-10,13-14,16H2/t21-,26-/m1/s1
InChIKeyNVLQSQLYABZYKT-QFQXNSOFSA-N
MW483.53 g/mol
LogP2.87
Rot. Bonds5

About (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 10163036) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID10163036
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC Name(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(3-imidazol-1-ylpropyl)-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)CN1CCCn1ccnc1
InChIInChI=1S/C27H25N5O4/c33-24-14-31(10-3-9-30-11-8-28-15-30)27(34)21-13-19-18-4-1-2-5-20(18)29-25(19)26(32(21)24)17-6-7-22-23(12-17)36-16-35-22/h1-2,4-8,11-12,15,21,26,29H,3,9-10,13-14,16H2/t21-,26-/m1/s1
InChIKeyNVLQSQLYABZYKT-QFQXNSOFSA-N
XLogP2.87
TPSA92.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 52.87
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-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 10163036) is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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)CN1CCCn1ccnc1.
What is the InChIKey of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(3-imidazol-1-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is NVLQSQLYABZYKT-QFQXNSOFSA-N. The full InChI is InChI=1S/C27H25N5O4/c33-24-14-31(10-3-9-30-11-8-28-15-30)27(34)21-13-19-18-4-1-2-5-20(18)29-25(19)26(32(21)24)17-6-7-22-23(12-17)36-16-35-22/h1-2,4-8,11-12,15,21,26,29H,3,9-10,13-14,16H2/t21-,26-/m1/s1.
What are the key properties of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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 483.53 g/mol, XLogP of 2.87, 5 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-(3-imidazol-1-ylpropyl)-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 10163036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).