4-[(3S,4S)-3-ethoxy-4-(5-propan-2-yloxypyrazin-2-yl)oxypiperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

C24H28N6O4 — CID 162031641

IUPAC4-[(3S,4S)-3-ethoxy-4-(5-propan-2-yloxypyrazin-2-yl)oxypiperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1CC[C@H](Oc3cnc(OC(C)C)cn3)[C@@H](OCC)C1)cc(=O)n2C
InChIInChI=1S/C24H28N6O4/c1-6-32-19-14-30(10-9-18(19)34-22-13-26-21(12-27-22)33-15(2)3)17-11-23(31)29(5)16-7-8-20(25-4)28-24(16)17/h7-8,11-13,15,18-19H,6,9-10,14H2,1-3,5H3/t18-,19-/m0/s1
InChIKeyYWCGRZVAYPUGCR-OALUTQOASA-N
MW464.53 g/mol
LogP3.12
Rot. Bonds7

About 4-[(3S,4S)-3-ethoxy-4-(5-propan-2-yloxypyrazin-2-yl)oxypiperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

4-[(3S,4S)-3-ethoxy-4-(5-propan-2-yloxypyrazin-2-yl)oxypiperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (PubChem CID 162031641) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is 4-[(3S,4S)-3-ethoxy-4-(5-propan-2-yloxypyrazin-2-yl)oxypiperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name4-[(3S,4S)-3-ethoxy-4-(5-propan-2-yloxypyrazin-2-yl)oxypiperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
PubChem CID162031641
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Name4-[(3S,4S)-3-ethoxy-4-(5-propan-2-yloxypyrazin-2-yl)oxypiperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1CC[C@H](Oc3cnc(OC(C)C)cn3)[C@@H](OCC)C1)cc(=O)n2C
InChIInChI=1S/C24H28N6O4/c1-6-32-19-14-30(10-9-18(19)34-22-13-26-21(12-27-22)33-15(2)3)17-11-23(31)29(5)16-7-8-20(25-4)28-24(16)17/h7-8,11-13,15,18-19H,6,9-10,14H2,1-3,5H3/t18-,19-/m0/s1
InChIKeyYWCGRZVAYPUGCR-OALUTQOASA-N
XLogP3.12
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3-ethoxy-4-(5-propan-2-yloxypyrazin-2-yl)oxypiperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The IUPAC name of 4-[(3S,4S)-3-ethoxy-4-(5-propan-2-yloxypyrazin-2-yl)oxypiperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (CID 162031641) is 4-[(3S,4S)-3-ethoxy-4-(5-propan-2-yloxypyrazin-2-yl)oxypiperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.
What is the SMILES notation for 4-[(3S,4S)-3-ethoxy-4-(5-propan-2-yloxypyrazin-2-yl)oxypiperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The canonical SMILES for 4-[(3S,4S)-3-ethoxy-4-(5-propan-2-yloxypyrazin-2-yl)oxypiperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1CC[C@H](Oc3cnc(OC(C)C)cn3)[C@@H](OCC)C1)cc(=O)n2C.
What is the InChIKey of 4-[(3S,4S)-3-ethoxy-4-(5-propan-2-yloxypyrazin-2-yl)oxypiperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The InChIKey is YWCGRZVAYPUGCR-OALUTQOASA-N. The full InChI is InChI=1S/C24H28N6O4/c1-6-32-19-14-30(10-9-18(19)34-22-13-26-21(12-27-22)33-15(2)3)17-11-23(31)29(5)16-7-8-20(25-4)28-24(16)17/h7-8,11-13,15,18-19H,6,9-10,14H2,1-3,5H3/t18-,19-/m0/s1.
What are the key properties of 4-[(3S,4S)-3-ethoxy-4-(5-propan-2-yloxypyrazin-2-yl)oxypiperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
4-[(3S,4S)-3-ethoxy-4-(5-propan-2-yloxypyrazin-2-yl)oxypiperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 464.53 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3-ethoxy-4-(5-propan-2-yloxypyrazin-2-yl)oxypiperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 162031641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).