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

C34H36N4O4 — CID 155901944

IUPAC(8R)-6-(1-benzylpiperidin-4-yl)-2-(2,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOc1ccc(C2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCN(Cc5ccccc5)CC4)CC(=O)N23)c(OC)c1
InChIInChI=1S/C34H36N4O4/c1-41-24-12-13-26(30(18-24)42-2)33-32-27(25-10-6-7-11-28(25)35-32)19-29-34(40)37(21-31(39)38(29)33)23-14-16-36(17-15-23)20-22-8-4-3-5-9-22/h3-13,18,23,29,33,35H,14-17,19-21H2,1-2H3/t29-,33?/m1/s1
InChIKeySAHIQQLPRMEPKM-IIGOATNISA-N
MW564.69 g/mol
LogP4.53
Rot. Bonds6

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

(8R)-6-(1-benzylpiperidin-4-yl)-2-(2,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 155901944) has the molecular formula C34H36N4O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is (8R)-6-(1-benzylpiperidin-4-yl)-2-(2,4-dimethoxyphenyl)-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(8R)-6-(1-benzylpiperidin-4-yl)-2-(2,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID155901944
Molecular FormulaC34H36N4O4
Molecular Weight564.69 g/mol
Exact Mass564.27
IUPAC Name(8R)-6-(1-benzylpiperidin-4-yl)-2-(2,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOc1ccc(C2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCN(Cc5ccccc5)CC4)CC(=O)N23)c(OC)c1
InChIInChI=1S/C34H36N4O4/c1-41-24-12-13-26(30(18-24)42-2)33-32-27(25-10-6-7-11-28(25)35-32)19-29-34(40)37(21-31(39)38(29)33)23-14-16-36(17-15-23)20-22-8-4-3-5-9-22/h3-13,18,23,29,33,35H,14-17,19-21H2,1-2H3/t29-,33?/m1/s1
InChIKeySAHIQQLPRMEPKM-IIGOATNISA-N
XLogP4.53
TPSA78.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-benzyl-2-(2,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3726495
(2S,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 170987822
(2S,8S)-6-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 171663396
(2R,8R)-6-(1-benzylpiperidin-4-yl)-2-(4-bromophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 169491186
(2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 71104264
(8S)-6-(1-benzylpiperidin-4-yl)-2-[3-[hydroxy(oxido)amino]phenyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 163171523
6-(1-benzylpiperidin-4-yl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3550832
6-cycloheptyl-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3803520
(2S,8R)-6-benzyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6568141
(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3S)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 24957534
(2R,8R)-2-(2,1,3-benzoxadiazol-5-yl)-6-[(3R)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 56955195
6-cyclopropyl-2-(2-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3566838

Frequently Asked Questions

What is the IUPAC name of (8R)-6-(1-benzylpiperidin-4-yl)-2-(2,4-dimethoxyphenyl)-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 (8R)-6-(1-benzylpiperidin-4-yl)-2-(2,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 155901944) is (8R)-6-(1-benzylpiperidin-4-yl)-2-(2,4-dimethoxyphenyl)-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 (8R)-6-(1-benzylpiperidin-4-yl)-2-(2,4-dimethoxyphenyl)-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 (8R)-6-(1-benzylpiperidin-4-yl)-2-(2,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is COc1ccc(C2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCN(Cc5ccccc5)CC4)CC(=O)N23)c(OC)c1.
What is the InChIKey of (8R)-6-(1-benzylpiperidin-4-yl)-2-(2,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is SAHIQQLPRMEPKM-IIGOATNISA-N. The full InChI is InChI=1S/C34H36N4O4/c1-41-24-12-13-26(30(18-24)42-2)33-32-27(25-10-6-7-11-28(25)35-32)19-29-34(40)37(21-31(39)38(29)33)23-14-16-36(17-15-23)20-22-8-4-3-5-9-22/h3-13,18,23,29,33,35H,14-17,19-21H2,1-2H3/t29-,33?/m1/s1.
What are the key properties of (8R)-6-(1-benzylpiperidin-4-yl)-2-(2,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(8R)-6-(1-benzylpiperidin-4-yl)-2-(2,4-dimethoxyphenyl)-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 564.69 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-6-(1-benzylpiperidin-4-yl)-2-(2,4-dimethoxyphenyl)-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 155901944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).