4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one

C23H25N3O2S — CID 144565556

IUPAC4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one
SMILESCc1nccc2c1c(=O)n(C)c1cc(OCCCC(C)C)c(-c3cncs3)cc21
InChIInChI=1S/C23H25N3O2S/c1-14(2)6-5-9-28-20-11-19-17(10-18(20)21-12-24-13-29-21)16-7-8-25-15(3)22(16)23(27)26(19)4/h7-8,10-14H,5-6,9H2,1-4H3
InChIKeyHFMOPMHFBGPRPK-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.33
Rot. Bonds6

About 4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one

4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one (PubChem CID 144565556) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one.

Molecular Properties

Compound Name4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one
PubChem CID144565556
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one
SMILESCc1nccc2c1c(=O)n(C)c1cc(OCCCC(C)C)c(-c3cncs3)cc21
InChIInChI=1S/C23H25N3O2S/c1-14(2)6-5-9-28-20-11-19-17(10-18(20)21-12-24-13-29-21)16-7-8-25-15(3)22(16)23(27)26(19)4/h7-8,10-14H,5-6,9H2,1-4H3
InChIKeyHFMOPMHFBGPRPK-UHFFFAOYSA-N
XLogP5.33
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one?
The IUPAC name of 4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one (CID 144565556) is 4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one.
What is the SMILES notation for 4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one?
The canonical SMILES for 4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one is Cc1nccc2c1c(=O)n(C)c1cc(OCCCC(C)C)c(-c3cncs3)cc21.
What is the InChIKey of 4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one?
The InChIKey is HFMOPMHFBGPRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-14(2)6-5-9-28-20-11-19-17(10-18(20)21-12-24-13-29-21)16-7-8-25-15(3)22(16)23(27)26(19)4/h7-8,10-14H,5-6,9H2,1-4H3.
What are the key properties of 4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one?
4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one has a molecular weight of 407.54 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-8-(4-methylpentoxy)-9-(1,3-thiazol-5-yl)benzo[c][2,7]naphthyridin-5-one is sourced from PubChem (CID 144565556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).