7-(2,6-dimethylphenyl)-12-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one

C29H34N8O — CID 139503259

IUPAC7-(2,6-dimethylphenyl)-12-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
SMILESCc1cccc(C)c1N1C(=O)c2cnc(Nc3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3)nc2N2CCN=C21
InChIInChI=1S/C29H34N8O/c1-18-7-6-8-19(2)25(18)37-27(38)24-15-31-28(33-26(24)36-14-13-30-29(36)37)32-22-9-11-23(12-10-22)35-16-20(3)34(5)21(4)17-35/h6-12,15,20-21H,13-14,16-17H2,1-5H3,(H,31,32,33)/t20-,21+
InChIKeyWGSAHHRFRWERFG-OYRHEFFESA-N
MW510.65 g/mol
LogP4.20
Rot. Bonds4

About 7-(2,6-dimethylphenyl)-12-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one

7-(2,6-dimethylphenyl)-12-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one (PubChem CID 139503259) has the molecular formula C29H34N8O and a molecular weight of 510.65 g/mol. Its IUPAC name is 7-(2,6-dimethylphenyl)-12-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one.

Molecular Properties

Compound Name7-(2,6-dimethylphenyl)-12-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
PubChem CID139503259
Molecular FormulaC29H34N8O
Molecular Weight510.65 g/mol
Exact Mass510.29
IUPAC Name7-(2,6-dimethylphenyl)-12-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
SMILESCc1cccc(C)c1N1C(=O)c2cnc(Nc3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3)nc2N2CCN=C21
InChIInChI=1S/C29H34N8O/c1-18-7-6-8-19(2)25(18)37-27(38)24-15-31-28(33-26(24)36-14-13-30-29(36)37)32-22-9-11-23(12-10-22)35-16-20(3)34(5)21(4)17-35/h6-12,15,20-21H,13-14,16-17H2,1-5H3,(H,31,32,33)/t20-,21+
InChIKeyWGSAHHRFRWERFG-OYRHEFFESA-N
XLogP4.20
TPSA80.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.65
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 7-(2,6-dimethylphenyl)-12-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one with MolForge

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Related Compounds

7-(2-chloro-6-fluorophenyl)-12-[3-chloro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503253
12-anilino-7-(2-methylphenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139516105
7-(2-chloro-6-fluorophenyl)-12-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503161
12-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503311
12-[3-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503297
7-(2-chloro-6-fluorophenyl)-12-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoro-5-methylanilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503346
6-(2,6-dichlorophenyl)-2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 118189161
7-(2,6-dichlorophenyl)-12-[3-fluoro-5-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503274
7-(2-chloro-6-fluorophenyl)-12-[3-chloro-5-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503332
4-[4-[[6-(2-chloro-6-methylphenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenyl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 122652796
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thiophen-2-yl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-12-amine
CID 175746979
3-(2-chloro-6-methylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 145438705

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethylphenyl)-12-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one?
The IUPAC name of 7-(2,6-dimethylphenyl)-12-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one (CID 139503259) is 7-(2,6-dimethylphenyl)-12-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one.
What is the SMILES notation for 7-(2,6-dimethylphenyl)-12-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one?
The canonical SMILES for 7-(2,6-dimethylphenyl)-12-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one is Cc1cccc(C)c1N1C(=O)c2cnc(Nc3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3)nc2N2CCN=C21.
What is the InChIKey of 7-(2,6-dimethylphenyl)-12-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one?
The InChIKey is WGSAHHRFRWERFG-OYRHEFFESA-N. The full InChI is InChI=1S/C29H34N8O/c1-18-7-6-8-19(2)25(18)37-27(38)24-15-31-28(33-26(24)36-14-13-30-29(36)37)32-22-9-11-23(12-10-22)35-16-20(3)34(5)21(4)17-35/h6-12,15,20-21H,13-14,16-17H2,1-5H3,(H,31,32,33)/t20-,21+.
What are the key properties of 7-(2,6-dimethylphenyl)-12-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one?
7-(2,6-dimethylphenyl)-12-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one has a molecular weight of 510.65 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dimethylphenyl)-12-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one is sourced from PubChem (CID 139503259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).