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

C27H25N5O4 — CID 10206244

IUPAC(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[2-(2-methylimidazol-1-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCc1nccn1CCN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIInChI=1S/C27H25N5O4/c1-16-28-8-9-30(16)10-11-31-14-24(33)32-21(27(31)34)13-19-18-4-2-3-5-20(18)29-25(19)26(32)17-6-7-22-23(12-17)36-15-35-22/h2-9,12,21,26,29H,10-11,13-15H2,1H3/t21-,26-/m1/s1
InChIKeyRJRDAMIFBQXVQP-QFQXNSOFSA-N
MW483.53 g/mol
LogP2.79
Rot. Bonds4

About (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[2-(2-methylimidazol-1-yl)ethyl]-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-[2-(2-methylimidazol-1-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 10206244) 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-[2-(2-methylimidazol-1-yl)ethyl]-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-[2-(2-methylimidazol-1-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID10206244
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC Name(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[2-(2-methylimidazol-1-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCc1nccn1CCN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIInChI=1S/C27H25N5O4/c1-16-28-8-9-30(16)10-11-31-14-24(33)32-21(27(31)34)13-19-18-4-2-3-5-20(18)29-25(19)26(32)17-6-7-22-23(12-17)36-15-35-22/h2-9,12,21,26,29H,10-11,13-15H2,1H3/t21-,26-/m1/s1
InChIKeyRJRDAMIFBQXVQP-QFQXNSOFSA-N
XLogP2.79
TPSA92.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 52.79
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-[2-(2-methylimidazol-1-yl)ethyl]-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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Related Compounds

(2R,8S)-2-(1,3-benzodioxol-5-yl)-6-butyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 71314452
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(2R)-2-hydroxypropyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 10113712
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[2-(2-hydroxyethoxy)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 10115686
(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-(oxolan-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 20806844
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(oxolan-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 10298182
(2R)-2-(1,3-benzodioxol-5-yl)-6-[2-(1-benzylpiperidin-4-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 171350976
(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 22941405
(2R,8R)-6-[(3-aminophenyl)methyl]-2-(1,3-benzodioxol-5-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 10162843
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;thiophen-2-ylmethanamine
CID 158521256
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;bis((E)-but-2-enedioic acid)
CID 53475708
2-[4-[[(2R,8S)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 90383471
(2R,5R,8R)-2-(1,3-benzodioxol-5-yl)-5,6-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 22941401

Frequently Asked Questions

What is the IUPAC name of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[2-(2-methylimidazol-1-yl)ethyl]-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-[2-(2-methylimidazol-1-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 10206244) is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[2-(2-methylimidazol-1-yl)ethyl]-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-[2-(2-methylimidazol-1-yl)ethyl]-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-[2-(2-methylimidazol-1-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is Cc1nccn1CCN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O.
What is the InChIKey of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[2-(2-methylimidazol-1-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is RJRDAMIFBQXVQP-QFQXNSOFSA-N. The full InChI is InChI=1S/C27H25N5O4/c1-16-28-8-9-30(16)10-11-31-14-24(33)32-21(27(31)34)13-19-18-4-2-3-5-20(18)29-25(19)26(32)17-6-7-22-23(12-17)36-15-35-22/h2-9,12,21,26,29H,10-11,13-15H2,1H3/t21-,26-/m1/s1.
What are the key properties of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[2-(2-methylimidazol-1-yl)ethyl]-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-[2-(2-methylimidazol-1-yl)ethyl]-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 2.79, 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-[2-(2-methylimidazol-1-yl)ethyl]-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 10206244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).