6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione

C28H26N4O3 — CID 135874740

IUPAC6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione
SMILESCOc1ccc(-c2c3c(nc4nc(N5C[C@H](C)C[C@@H](C)C5)[nH]c(=O)c24)-c2ccccc2C3=O)cc1
InChIInChI=1S/C28H26N4O3/c1-15-12-16(2)14-32(13-15)28-30-26-23(27(34)31-28)21(17-8-10-18(35-3)11-9-17)22-24(29-26)19-6-4-5-7-20(19)25(22)33/h4-11,15-16H,12-14H2,1-3H3,(H,29,30,31,34)/t15-,16-/m1/s1
InChIKeyIZHTWDJPXMEEKJ-HZPDHXFCSA-N
MW466.54 g/mol
LogP4.69
Rot. Bonds3

About 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione

6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione (PubChem CID 135874740) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione.

Molecular Properties

Compound Name6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione
PubChem CID135874740
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione
SMILESCOc1ccc(-c2c3c(nc4nc(N5C[C@H](C)C[C@@H](C)C5)[nH]c(=O)c24)-c2ccccc2C3=O)cc1
InChIInChI=1S/C28H26N4O3/c1-15-12-16(2)14-32(13-15)28-30-26-23(27(34)31-28)21(17-8-10-18(35-3)11-9-17)22-24(29-26)19-6-4-5-7-20(19)25(22)33/h4-11,15-16H,12-14H2,1-3H3,(H,29,30,31,34)/t15-,16-/m1/s1
InChIKeyIZHTWDJPXMEEKJ-HZPDHXFCSA-N
XLogP4.69
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

Analyze 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-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-amino-2-(3,4-dimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione
CID 135648642
methyl 4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-2-yl)benzoate
CID 4860599
8-(4-methoxyphenyl)-6,12-dimethyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7,12-pentaen-10-one
CID 155808502
[4-[2-(4-methylpiperidin-1-yl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-5-yl]phenyl] acetate
CID 135904353
2,3-bis(4-methoxyphenyl)inden-1-one
CID 10991496
5-(2-ethoxyphenyl)-2-(4-methylpiperidin-1-yl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135904358
2-(4-chlorophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione
CID 4860583
(2S)-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]-2-(4-methoxyphenyl)sulfonylacetonitrile
CID 51455405
5-(4-methylphenyl)-2-piperidin-1-yl-3,7,8,9-tetrahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135659195
3,4,11-trihydroxy-1-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b]anthracene-5,10-dione
CID 122385835
2-(3,5-dimethylpiperidin-1-yl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136779728
5-(4-methoxyphenyl)-6-phenyl-1,7-dihydropyrrolo[2,3-d]pyrimidine-2,4-dione
CID 16766823

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione?
The IUPAC name of 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione (CID 135874740) is 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione.
What is the SMILES notation for 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione?
The canonical SMILES for 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione is COc1ccc(-c2c3c(nc4nc(N5C[C@H](C)C[C@@H](C)C5)[nH]c(=O)c24)-c2ccccc2C3=O)cc1.
What is the InChIKey of 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione?
The InChIKey is IZHTWDJPXMEEKJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-15-12-16(2)14-32(13-15)28-30-26-23(27(34)31-28)21(17-8-10-18(35-3)11-9-17)22-24(29-26)19-6-4-5-7-20(19)25(22)33/h4-11,15-16H,12-14H2,1-3H3,(H,29,30,31,34)/t15-,16-/m1/s1.
What are the key properties of 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione?
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione has a molecular weight of 466.54 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11,13,15-heptaene-4,17-dione is sourced from PubChem (CID 135874740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).