11-[anilino-[[4-(4,6-dichloro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one

C29H27Cl2N7O — CID 136500995

IUPAC11-[anilino-[[4-(4,6-dichloro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one
SMILES[H]/N=c1/c(=C(NCc2ccc(-c3cc(Cl)cc(Cl)n3)cc2)Nc2ccccc2)c(=O)n(C)c2n1C1CCCC1N=2
InChIInChI=1S/C29H27Cl2N7O/c1-37-28(39)25(26(32)38-23-9-5-8-21(23)36-29(37)38)27(34-20-6-3-2-4-7-20)33-16-17-10-12-18(13-11-17)22-14-19(30)15-24(31)35-22/h2-4,6-7,10-15,21,23,32-34H,5,8-9,16H2,1H3/b27-25?,32-26-
InChIKeyPXQXOOCFXJCEKD-JUPYKDMNSA-N
MW560.49 g/mol
LogP3.73
Rot. Bonds6

About 11-[anilino-[[4-(4,6-dichloro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one

11-[anilino-[[4-(4,6-dichloro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one (PubChem CID 136500995) has the molecular formula C29H27Cl2N7O and a molecular weight of 560.49 g/mol. Its IUPAC name is 11-[anilino-[[4-(4,6-dichloro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one.

Molecular Properties

Compound Name11-[anilino-[[4-(4,6-dichloro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one
PubChem CID136500995
Molecular FormulaC29H27Cl2N7O
Molecular Weight560.49 g/mol
Exact Mass559.17
IUPAC Name11-[anilino-[[4-(4,6-dichloro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one
SMILES[H]/N=c1/c(=C(NCc2ccc(-c3cc(Cl)cc(Cl)n3)cc2)Nc2ccccc2)c(=O)n(C)c2n1C1CCCC1N=2
InChIInChI=1S/C29H27Cl2N7O/c1-37-28(39)25(26(32)38-23-9-5-8-21(23)36-29(37)38)27(34-20-6-3-2-4-7-20)33-16-17-10-12-18(13-11-17)22-14-19(30)15-24(31)35-22/h2-4,6-7,10-15,21,23,32-34H,5,8-9,16H2,1H3/b27-25?,32-26-
InChIKeyPXQXOOCFXJCEKD-JUPYKDMNSA-N
XLogP3.73
TPSA100.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.49
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-[anilino-[[4-(4,6-dichloro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one?
The IUPAC name of 11-[anilino-[[4-(4,6-dichloro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one (CID 136500995) is 11-[anilino-[[4-(4,6-dichloro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one.
What is the SMILES notation for 11-[anilino-[[4-(4,6-dichloro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one?
The canonical SMILES for 11-[anilino-[[4-(4,6-dichloro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one is [H]/N=c1/c(=C(NCc2ccc(-c3cc(Cl)cc(Cl)n3)cc2)Nc2ccccc2)c(=O)n(C)c2n1C1CCCC1N=2.
What is the InChIKey of 11-[anilino-[[4-(4,6-dichloro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one?
The InChIKey is PXQXOOCFXJCEKD-JUPYKDMNSA-N. The full InChI is InChI=1S/C29H27Cl2N7O/c1-37-28(39)25(26(32)38-23-9-5-8-21(23)36-29(37)38)27(34-20-6-3-2-4-7-20)33-16-17-10-12-18(13-11-17)22-14-19(30)15-24(31)35-22/h2-4,6-7,10-15,21,23,32-34H,5,8-9,16H2,1H3/b27-25?,32-26-.
What are the key properties of 11-[anilino-[[4-(4,6-dichloro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one?
11-[anilino-[[4-(4,6-dichloro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one has a molecular weight of 560.49 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[anilino-[[4-(4,6-dichloro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one is sourced from PubChem (CID 136500995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).