3,7-dichloro-6-(1,4-dimethylpyrazol-5-yl)-10-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C24H23Cl2N5O3 — CID 155278097

IUPAC3,7-dichloro-6-(1,4-dimethylpyrazol-5-yl)-10-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCOc1cc(C)[nH]c(=O)c1CN1CCn2cc(Cl)c3cc(-c4c(C)cnn4C)c(Cl)c(c32)C1=O
InChIInChI=1S/C24H23Cl2N5O3/c1-12-9-27-29(3)21(12)15-8-14-17(25)11-30-5-6-31(24(33)19(20(15)26)22(14)30)10-16-18(34-4)7-13(2)28-23(16)32/h7-9,11H,5-6,10H2,1-4H3,(H,28,32)
InChIKeyVTMKRZQBJICDMR-UHFFFAOYSA-N
MW500.39 g/mol
LogP4.32
Rot. Bonds4

About 3,7-dichloro-6-(1,4-dimethylpyrazol-5-yl)-10-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

3,7-dichloro-6-(1,4-dimethylpyrazol-5-yl)-10-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 155278097) has the molecular formula C24H23Cl2N5O3 and a molecular weight of 500.39 g/mol. Its IUPAC name is 3,7-dichloro-6-(1,4-dimethylpyrazol-5-yl)-10-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name3,7-dichloro-6-(1,4-dimethylpyrazol-5-yl)-10-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID155278097
Molecular FormulaC24H23Cl2N5O3
Molecular Weight500.39 g/mol
Exact Mass499.12
IUPAC Name3,7-dichloro-6-(1,4-dimethylpyrazol-5-yl)-10-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCOc1cc(C)[nH]c(=O)c1CN1CCn2cc(Cl)c3cc(-c4c(C)cnn4C)c(Cl)c(c32)C1=O
InChIInChI=1S/C24H23Cl2N5O3/c1-12-9-27-29(3)21(12)15-8-14-17(25)11-30-5-6-31(24(33)19(20(15)26)22(14)30)10-16-18(34-4)7-13(2)28-23(16)32/h7-9,11H,5-6,10H2,1-4H3,(H,28,32)
InChIKeyVTMKRZQBJICDMR-UHFFFAOYSA-N
XLogP4.32
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,7-dichloro-6-(1,4-dimethylpyrazol-5-yl)-10-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,7-dichloro-6-(1,4-dimethylpyrazol-5-yl)-10-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 3,7-dichloro-6-(1,4-dimethylpyrazol-5-yl)-10-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 155278097) is 3,7-dichloro-6-(1,4-dimethylpyrazol-5-yl)-10-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 3,7-dichloro-6-(1,4-dimethylpyrazol-5-yl)-10-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 3,7-dichloro-6-(1,4-dimethylpyrazol-5-yl)-10-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is COc1cc(C)[nH]c(=O)c1CN1CCn2cc(Cl)c3cc(-c4c(C)cnn4C)c(Cl)c(c32)C1=O.
What is the InChIKey of 3,7-dichloro-6-(1,4-dimethylpyrazol-5-yl)-10-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is VTMKRZQBJICDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5O3/c1-12-9-27-29(3)21(12)15-8-14-17(25)11-30-5-6-31(24(33)19(20(15)26)22(14)30)10-16-18(34-4)7-13(2)28-23(16)32/h7-9,11H,5-6,10H2,1-4H3,(H,28,32).
What are the key properties of 3,7-dichloro-6-(1,4-dimethylpyrazol-5-yl)-10-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
3,7-dichloro-6-(1,4-dimethylpyrazol-5-yl)-10-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 500.39 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dichloro-6-(1,4-dimethylpyrazol-5-yl)-10-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 155278097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).