9-(3,5-dichloro-4-hydroxyphenyl)-1-[4-[(dimethylamino)methyl]phenyl]benzo[h][1,6]naphthyridin-2-one

C27H21Cl2N3O2 — CID 138486204

IUPAC9-(3,5-dichloro-4-hydroxyphenyl)-1-[4-[(dimethylamino)methyl]phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCN(C)Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc4c32)cc1
InChIInChI=1S/C27H21Cl2N3O2/c1-31(2)15-16-3-7-20(8-4-16)32-25(33)10-6-18-14-30-24-9-5-17(11-21(24)26(18)32)19-12-22(28)27(34)23(29)13-19/h3-14,34H,15H2,1-2H3
InChIKeyXOZJMCBXSWTQNZ-UHFFFAOYSA-N
MW490.39 g/mol
LogP6.28
Rot. Bonds4

About 9-(3,5-dichloro-4-hydroxyphenyl)-1-[4-[(dimethylamino)methyl]phenyl]benzo[h][1,6]naphthyridin-2-one

9-(3,5-dichloro-4-hydroxyphenyl)-1-[4-[(dimethylamino)methyl]phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 138486204) has the molecular formula C27H21Cl2N3O2 and a molecular weight of 490.39 g/mol. Its IUPAC name is 9-(3,5-dichloro-4-hydroxyphenyl)-1-[4-[(dimethylamino)methyl]phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(3,5-dichloro-4-hydroxyphenyl)-1-[4-[(dimethylamino)methyl]phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID138486204
Molecular FormulaC27H21Cl2N3O2
Molecular Weight490.39 g/mol
Exact Mass489.10
IUPAC Name9-(3,5-dichloro-4-hydroxyphenyl)-1-[4-[(dimethylamino)methyl]phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCN(C)Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc4c32)cc1
InChIInChI=1S/C27H21Cl2N3O2/c1-31(2)15-16-3-7-20(8-4-16)32-25(33)10-6-18-14-30-24-9-5-17(11-21(24)26(18)32)19-12-22(28)27(34)23(29)13-19/h3-14,34H,15H2,1-2H3
InChIKeyXOZJMCBXSWTQNZ-UHFFFAOYSA-N
XLogP6.28
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.39
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dichloro-4-hydroxyphenyl)-1-[4-[(dimethylamino)methyl]phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(3,5-dichloro-4-hydroxyphenyl)-1-[4-[(dimethylamino)methyl]phenyl]benzo[h][1,6]naphthyridin-2-one (CID 138486204) is 9-(3,5-dichloro-4-hydroxyphenyl)-1-[4-[(dimethylamino)methyl]phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-(3,5-dichloro-4-hydroxyphenyl)-1-[4-[(dimethylamino)methyl]phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(3,5-dichloro-4-hydroxyphenyl)-1-[4-[(dimethylamino)methyl]phenyl]benzo[h][1,6]naphthyridin-2-one is CN(C)Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc4c32)cc1.
What is the InChIKey of 9-(3,5-dichloro-4-hydroxyphenyl)-1-[4-[(dimethylamino)methyl]phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is XOZJMCBXSWTQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N3O2/c1-31(2)15-16-3-7-20(8-4-16)32-25(33)10-6-18-14-30-24-9-5-17(11-21(24)26(18)32)19-12-22(28)27(34)23(29)13-19/h3-14,34H,15H2,1-2H3.
What are the key properties of 9-(3,5-dichloro-4-hydroxyphenyl)-1-[4-[(dimethylamino)methyl]phenyl]benzo[h][1,6]naphthyridin-2-one?
9-(3,5-dichloro-4-hydroxyphenyl)-1-[4-[(dimethylamino)methyl]phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 490.39 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dichloro-4-hydroxyphenyl)-1-[4-[(dimethylamino)methyl]phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 138486204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).