7-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione

C29H39N7O2 — CID 155504095

IUPAC7-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
SMILESCc1ccc(-n2cc(CN3CCCNC(=O)c4nn(C)c5c4CC(CC5)N(C)C(=O)CCC3)cn2)cc1C
InChIInChI=1S/C29H39N7O2/c1-20-8-9-24(15-21(20)2)36-19-22(17-31-36)18-35-13-5-7-27(37)33(3)23-10-11-26-25(16-23)28(32-34(26)4)29(38)30-12-6-14-35/h8-9,15,17,19,23H,5-7,10-14,16,18H2,1-4H3,(H,30,38)
InChIKeyHLWARHVBUVOPNR-UHFFFAOYSA-N
MW517.68 g/mol
LogP2.95
Rot. Bonds3

About 7-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione

7-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione (PubChem CID 155504095) has the molecular formula C29H39N7O2 and a molecular weight of 517.68 g/mol. Its IUPAC name is 7-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione.

Molecular Properties

Compound Name7-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
PubChem CID155504095
Molecular FormulaC29H39N7O2
Molecular Weight517.68 g/mol
Exact Mass517.32
IUPAC Name7-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
SMILESCc1ccc(-n2cc(CN3CCCNC(=O)c4nn(C)c5c4CC(CC5)N(C)C(=O)CCC3)cn2)cc1C
InChIInChI=1S/C29H39N7O2/c1-20-8-9-24(15-21(20)2)36-19-22(17-31-36)18-35-13-5-7-27(37)33(3)23-10-11-26-25(16-23)28(32-34(26)4)29(38)30-12-6-14-35/h8-9,15,17,19,23H,5-7,10-14,16,18H2,1-4H3,(H,30,38)
InChIKeyHLWARHVBUVOPNR-UHFFFAOYSA-N
XLogP2.95
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.68
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione?
The IUPAC name of 7-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione (CID 155504095) is 7-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione.
What is the SMILES notation for 7-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione?
The canonical SMILES for 7-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione is Cc1ccc(-n2cc(CN3CCCNC(=O)c4nn(C)c5c4CC(CC5)N(C)C(=O)CCC3)cn2)cc1C.
What is the InChIKey of 7-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione?
The InChIKey is HLWARHVBUVOPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O2/c1-20-8-9-24(15-21(20)2)36-19-22(17-31-36)18-35-13-5-7-27(37)33(3)23-10-11-26-25(16-23)28(32-34(26)4)29(38)30-12-6-14-35/h8-9,15,17,19,23H,5-7,10-14,16,18H2,1-4H3,(H,30,38).
What are the key properties of 7-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione?
7-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione has a molecular weight of 517.68 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-12,17-dimethyl-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione is sourced from PubChem (CID 155504095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).