6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methyl-1,7-naphthyridin-2-one

C28H21ClN4O2 — CID 46202677

IUPAC6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methyl-1,7-naphthyridin-2-one
SMILESC#Cc1cccc(-c2cc(=O)n(C)c3cnc([C@](O)(c4ccc(Cl)cc4)c4cncn4C)cc23)c1
InChIInChI=1S/C28H21ClN4O2/c1-4-18-6-5-7-19(12-18)22-14-27(34)33(3)24-15-31-25(13-23(22)24)28(35,26-16-30-17-32(26)2)20-8-10-21(29)11-9-20/h1,5-17,35H,2-3H3/t28-/m1/s1
InChIKeyQKVUSGDWSCFVHP-MUUNZHRXSA-N
MW480.96 g/mol
LogP4.25
Rot. Bonds4

About 6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methyl-1,7-naphthyridin-2-one

6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methyl-1,7-naphthyridin-2-one (PubChem CID 46202677) has the molecular formula C28H21ClN4O2 and a molecular weight of 480.96 g/mol. Its IUPAC name is 6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methyl-1,7-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methyl-1,7-naphthyridin-2-one
PubChem CID46202677
Molecular FormulaC28H21ClN4O2
Molecular Weight480.96 g/mol
Exact Mass480.14
IUPAC Name6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methyl-1,7-naphthyridin-2-one
SMILESC#Cc1cccc(-c2cc(=O)n(C)c3cnc([C@](O)(c4ccc(Cl)cc4)c4cncn4C)cc23)c1
InChIInChI=1S/C28H21ClN4O2/c1-4-18-6-5-7-19(12-18)22-14-27(34)33(3)24-15-31-25(13-23(22)24)28(35,26-16-30-17-32(26)2)20-8-10-21(29)11-9-20/h1,5-17,35H,2-3H3/t28-/m1/s1
InChIKeyQKVUSGDWSCFVHP-MUUNZHRXSA-N
XLogP4.25
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.96
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methyl-1,7-naphthyridin-2-one?
The IUPAC name of 6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methyl-1,7-naphthyridin-2-one (CID 46202677) is 6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methyl-1,7-naphthyridin-2-one.
What is the SMILES notation for 6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methyl-1,7-naphthyridin-2-one?
The canonical SMILES for 6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methyl-1,7-naphthyridin-2-one is C#Cc1cccc(-c2cc(=O)n(C)c3cnc([C@](O)(c4ccc(Cl)cc4)c4cncn4C)cc23)c1.
What is the InChIKey of 6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methyl-1,7-naphthyridin-2-one?
The InChIKey is QKVUSGDWSCFVHP-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H21ClN4O2/c1-4-18-6-5-7-19(12-18)22-14-27(34)33(3)24-15-31-25(13-23(22)24)28(35,26-16-30-17-32(26)2)20-8-10-21(29)11-9-20/h1,5-17,35H,2-3H3/t28-/m1/s1.
What are the key properties of 6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methyl-1,7-naphthyridin-2-one?
6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methyl-1,7-naphthyridin-2-one has a molecular weight of 480.96 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methyl-1,7-naphthyridin-2-one is sourced from PubChem (CID 46202677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).