6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-1,8-naphthyridin-2-one

C27H20ClN5O2 — CID 59334656

IUPAC6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-1,8-naphthyridin-2-one
SMILESC#Cc1cccc(-c2cc(=O)n(C)c3ncc([C@](O)(c4ccc(Cl)cc4)c4cncn4C)cc23)n1
InChIInChI=1S/C27H20ClN5O2/c1-4-20-6-5-7-23(31-20)21-13-25(34)33(3)26-22(21)12-18(14-30-26)27(35,24-15-29-16-32(24)2)17-8-10-19(28)11-9-17/h1,5-16,35H,2-3H3/t27-/m1/s1
InChIKeyPSLSJECLMOORLP-HHHXNRCGSA-N
MW481.94 g/mol
LogP3.65
Rot. Bonds4

About 6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-1,8-naphthyridin-2-one

6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-1,8-naphthyridin-2-one (PubChem CID 59334656) has the molecular formula C27H20ClN5O2 and a molecular weight of 481.94 g/mol. Its IUPAC name is 6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-1,8-naphthyridin-2-one
PubChem CID59334656
Molecular FormulaC27H20ClN5O2
Molecular Weight481.94 g/mol
Exact Mass481.13
IUPAC Name6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-1,8-naphthyridin-2-one
SMILESC#Cc1cccc(-c2cc(=O)n(C)c3ncc([C@](O)(c4ccc(Cl)cc4)c4cncn4C)cc23)n1
InChIInChI=1S/C27H20ClN5O2/c1-4-20-6-5-7-23(31-20)21-13-25(34)33(3)26-22(21)12-18(14-30-26)27(35,24-15-29-16-32(24)2)17-8-10-19(28)11-9-17/h1,5-16,35H,2-3H3/t27-/m1/s1
InChIKeyPSLSJECLMOORLP-HHHXNRCGSA-N
XLogP3.65
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-1,8-naphthyridin-2-one?
The IUPAC name of 6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-1,8-naphthyridin-2-one (CID 59334656) is 6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-1,8-naphthyridin-2-one is C#Cc1cccc(-c2cc(=O)n(C)c3ncc([C@](O)(c4ccc(Cl)cc4)c4cncn4C)cc23)n1.
What is the InChIKey of 6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-1,8-naphthyridin-2-one?
The InChIKey is PSLSJECLMOORLP-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H20ClN5O2/c1-4-20-6-5-7-23(31-20)21-13-25(34)33(3)26-22(21)12-18(14-30-26)27(35,24-15-29-16-32(24)2)17-8-10-19(28)11-9-17/h1,5-16,35H,2-3H3/t27-/m1/s1.
What are the key properties of 6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-1,8-naphthyridin-2-one?
6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-1,8-naphthyridin-2-one has a molecular weight of 481.94 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-ethynyl-2-pyridinyl)-1-methyl-1,8-naphthyridin-2-one is sourced from PubChem (CID 59334656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).