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

C31H32N6O4 — CID 69110368

IUPAC(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCC(c1ncc[nH]1)N1CCC(N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)CC1
InChIInChI=1S/C31H32N6O4/c1-18(30-32-10-11-33-30)35-12-8-20(9-13-35)36-16-27(38)37-24(31(36)39)15-22-21-4-2-3-5-23(21)34-28(22)29(37)19-6-7-25-26(14-19)41-17-40-25/h2-7,10-11,14,18,20,24,29,34H,8-9,12-13,15-17H2,1H3,(H,32,33)/t18?,24-,29-/m1/s1
InChIKeyTWMIESRTXWGUKL-MEUTXUAHSA-N
MW552.64 g/mol
LogP3.53
Rot. Bonds4

About (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-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-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 69110368) has the molecular formula C31H32N6O4 and a molecular weight of 552.64 g/mol. Its IUPAC name is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-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-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID69110368
Molecular FormulaC31H32N6O4
Molecular Weight552.64 g/mol
Exact Mass552.25
IUPAC Name(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCC(c1ncc[nH]1)N1CCC(N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)CC1
InChIInChI=1S/C31H32N6O4/c1-18(30-32-10-11-33-30)35-12-8-20(9-13-35)36-16-27(38)37-24(31(36)39)15-22-21-4-2-3-5-23(21)34-28(22)29(37)19-6-7-25-26(14-19)41-17-40-25/h2-7,10-11,14,18,20,24,29,34H,8-9,12-13,15-17H2,1H3,(H,32,33)/t18?,24-,29-/m1/s1
InChIKeyTWMIESRTXWGUKL-MEUTXUAHSA-N
XLogP3.53
TPSA106.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 53.53
H-Bond Donors ≤ 52
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-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-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-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-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-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 69110368) is (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-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-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-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-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is CC(c1ncc[nH]1)N1CCC(N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)CC1.
What is the InChIKey of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-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 TWMIESRTXWGUKL-MEUTXUAHSA-N. The full InChI is InChI=1S/C31H32N6O4/c1-18(30-32-10-11-33-30)35-12-8-20(9-13-35)36-16-27(38)37-24(31(36)39)15-22-21-4-2-3-5-23(21)34-28(22)29(37)19-6-7-25-26(14-19)41-17-40-25/h2-7,10-11,14,18,20,24,29,34H,8-9,12-13,15-17H2,1H3,(H,32,33)/t18?,24-,29-/m1/s1.
What are the key properties of (2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-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-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-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 552.64 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 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-[1-[1-(1H-imidazol-2-yl)ethyl]piperidin-4-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 69110368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).