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

C31H34N6O4 — CID 56954885

IUPAC(2R,8R)-2-(3,4-dimethoxyphenyl)-6-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H]4CCN(Cc5nccn5C)C4)CC(=O)N23)cc1OC
InChIInChI=1S/C31H34N6O4/c1-34-13-11-32-27(34)17-35-12-10-20(16-35)36-18-28(38)37-24(31(36)39)15-22-21-6-4-5-7-23(21)33-29(22)30(37)19-8-9-25(40-2)26(14-19)41-3/h4-9,11,13-14,20,24,30,33H,10,12,15-18H2,1-3H3/t20-,24-,30-/m1/s1
InChIKeyNBXLYPVPGFKRFS-YMLOERMTSA-N
MW554.65 g/mol
LogP2.88
Rot. Bonds6

About (2R,8R)-2-(3,4-dimethoxyphenyl)-6-[(3R)-1-[(1-methylimidazol-2-yl)methyl]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-(3,4-dimethoxyphenyl)-6-[(3R)-1-[(1-methylimidazol-2-yl)methyl]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 56954885) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is (2R,8R)-2-(3,4-dimethoxyphenyl)-6-[(3R)-1-[(1-methylimidazol-2-yl)methyl]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-(3,4-dimethoxyphenyl)-6-[(3R)-1-[(1-methylimidazol-2-yl)methyl]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 CID56954885
Molecular FormulaC31H34N6O4
Molecular Weight554.65 g/mol
Exact Mass554.26
IUPAC Name(2R,8R)-2-(3,4-dimethoxyphenyl)-6-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H]4CCN(Cc5nccn5C)C4)CC(=O)N23)cc1OC
InChIInChI=1S/C31H34N6O4/c1-34-13-11-32-27(34)17-35-12-10-20(16-35)36-18-28(38)37-24(31(36)39)15-22-21-6-4-5-7-23(21)33-29(22)30(37)19-8-9-25(40-2)26(14-19)41-3/h4-9,11,13-14,20,24,30,33H,10,12,15-18H2,1-3H3/t20-,24-,30-/m1/s1
InChIKeyNBXLYPVPGFKRFS-YMLOERMTSA-N
XLogP2.88
TPSA95.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 52.88
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)-2-(3,4-dimethoxyphenyl)-6-[(3R)-1-[(1-methylimidazol-2-yl)methyl]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-(3,4-dimethoxyphenyl)-6-[(3R)-1-[(1-methylimidazol-2-yl)methyl]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-(3,4-dimethoxyphenyl)-6-[(3R)-1-[(1-methylimidazol-2-yl)methyl]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 56954885) is (2R,8R)-2-(3,4-dimethoxyphenyl)-6-[(3R)-1-[(1-methylimidazol-2-yl)methyl]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-(3,4-dimethoxyphenyl)-6-[(3R)-1-[(1-methylimidazol-2-yl)methyl]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-(3,4-dimethoxyphenyl)-6-[(3R)-1-[(1-methylimidazol-2-yl)methyl]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 COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H]4CCN(Cc5nccn5C)C4)CC(=O)N23)cc1OC.
What is the InChIKey of (2R,8R)-2-(3,4-dimethoxyphenyl)-6-[(3R)-1-[(1-methylimidazol-2-yl)methyl]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 NBXLYPVPGFKRFS-YMLOERMTSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-34-13-11-32-27(34)17-35-12-10-20(16-35)36-18-28(38)37-24(31(36)39)15-22-21-6-4-5-7-23(21)33-29(22)30(37)19-8-9-25(40-2)26(14-19)41-3/h4-9,11,13-14,20,24,30,33H,10,12,15-18H2,1-3H3/t20-,24-,30-/m1/s1.
What are the key properties of (2R,8R)-2-(3,4-dimethoxyphenyl)-6-[(3R)-1-[(1-methylimidazol-2-yl)methyl]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-(3,4-dimethoxyphenyl)-6-[(3R)-1-[(1-methylimidazol-2-yl)methyl]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 554.65 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R)-2-(3,4-dimethoxyphenyl)-6-[(3R)-1-[(1-methylimidazol-2-yl)methyl]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 56954885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).