7-chloro-3-[6-(1-deuterio-1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]-1-methyl-1,6-naphthyridin-2-one

C19H18ClN3O2 — CID 171556464

IUPAC7-chloro-3-[6-(1-deuterio-1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]-1-methyl-1,6-naphthyridin-2-one
SMILES[2H]C(O)(CC=C)c1cc(C)c(-c2cc3cnc(Cl)cc3n(C)c2=O)cn1
InChIInChI=1S/C19H18ClN3O2/c1-4-5-17(24)15-6-11(2)14(10-21-15)13-7-12-9-22-18(20)8-16(12)23(3)19(13)25/h4,6-10,17,24H,1,5H2,2-3H3/i17D
InChIKeyGLYBYNKOLSPBQU-OKWSDYJOSA-N
MW356.83 g/mol
LogP3.57
Rot. Bonds4

About 7-chloro-3-[6-(1-deuterio-1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]-1-methyl-1,6-naphthyridin-2-one

7-chloro-3-[6-(1-deuterio-1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]-1-methyl-1,6-naphthyridin-2-one (PubChem CID 171556464) has the molecular formula C19H18ClN3O2 and a molecular weight of 356.83 g/mol. Its IUPAC name is 7-chloro-3-[6-(1-deuterio-1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]-1-methyl-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name7-chloro-3-[6-(1-deuterio-1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]-1-methyl-1,6-naphthyridin-2-one
PubChem CID171556464
Molecular FormulaC19H18ClN3O2
Molecular Weight356.83 g/mol
Exact Mass356.12
IUPAC Name7-chloro-3-[6-(1-deuterio-1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]-1-methyl-1,6-naphthyridin-2-one
SMILES[2H]C(O)(CC=C)c1cc(C)c(-c2cc3cnc(Cl)cc3n(C)c2=O)cn1
InChIInChI=1S/C19H18ClN3O2/c1-4-5-17(24)15-6-11(2)14(10-21-15)13-7-12-9-22-18(20)8-16(12)23(3)19(13)25/h4,6-10,17,24H,1,5H2,2-3H3/i17D
InChIKeyGLYBYNKOLSPBQU-OKWSDYJOSA-N
XLogP3.57
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[6-(1-deuterio-1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]-1-methyl-1,6-naphthyridin-2-one?
The IUPAC name of 7-chloro-3-[6-(1-deuterio-1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]-1-methyl-1,6-naphthyridin-2-one (CID 171556464) is 7-chloro-3-[6-(1-deuterio-1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]-1-methyl-1,6-naphthyridin-2-one.
What is the SMILES notation for 7-chloro-3-[6-(1-deuterio-1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]-1-methyl-1,6-naphthyridin-2-one?
The canonical SMILES for 7-chloro-3-[6-(1-deuterio-1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]-1-methyl-1,6-naphthyridin-2-one is [2H]C(O)(CC=C)c1cc(C)c(-c2cc3cnc(Cl)cc3n(C)c2=O)cn1.
What is the InChIKey of 7-chloro-3-[6-(1-deuterio-1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]-1-methyl-1,6-naphthyridin-2-one?
The InChIKey is GLYBYNKOLSPBQU-OKWSDYJOSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c1-4-5-17(24)15-6-11(2)14(10-21-15)13-7-12-9-22-18(20)8-16(12)23(3)19(13)25/h4,6-10,17,24H,1,5H2,2-3H3/i17D.
What are the key properties of 7-chloro-3-[6-(1-deuterio-1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]-1-methyl-1,6-naphthyridin-2-one?
7-chloro-3-[6-(1-deuterio-1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]-1-methyl-1,6-naphthyridin-2-one has a molecular weight of 356.83 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[6-(1-deuterio-1-hydroxybut-3-enyl)-4-methyl-3-pyridinyl]-1-methyl-1,6-naphthyridin-2-one is sourced from PubChem (CID 171556464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).