4-[(3S,4R)-3-ethoxy-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

C25H29N5O4 — CID 160617380

IUPAC4-[(3S,4R)-3-ethoxy-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1CC[C@@H](Oc3ccc(OC(C)C)cn3)[C@@H](OCC)C1)cc(=O)n2C
InChIInChI=1S/C25H29N5O4/c1-6-32-21-15-30(12-11-20(21)34-23-10-7-17(14-27-23)33-16(2)3)19-13-24(31)29(5)18-8-9-22(26-4)28-25(18)19/h7-10,13-14,16,20-21H,6,11-12,15H2,1-3,5H3/t20-,21+/m1/s1
InChIKeyRGGPYYIEIFAAIU-RTWAWAEBSA-N
MW463.54 g/mol
LogP3.73
Rot. Bonds7

About 4-[(3S,4R)-3-ethoxy-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one

4-[(3S,4R)-3-ethoxy-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (PubChem CID 160617380) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-[(3S,4R)-3-ethoxy-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name4-[(3S,4R)-3-ethoxy-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
PubChem CID160617380
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name4-[(3S,4R)-3-ethoxy-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1CC[C@@H](Oc3ccc(OC(C)C)cn3)[C@@H](OCC)C1)cc(=O)n2C
InChIInChI=1S/C25H29N5O4/c1-6-32-21-15-30(12-11-20(21)34-23-10-7-17(14-27-23)33-16(2)3)19-13-24(31)29(5)18-8-9-22(26-4)28-25(18)19/h7-10,13-14,16,20-21H,6,11-12,15H2,1-3,5H3/t20-,21+/m1/s1
InChIKeyRGGPYYIEIFAAIU-RTWAWAEBSA-N
XLogP3.73
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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,4R)-3-ethoxy-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The IUPAC name of 4-[(3S,4R)-3-ethoxy-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one (CID 160617380) is 4-[(3S,4R)-3-ethoxy-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one.
What is the SMILES notation for 4-[(3S,4R)-3-ethoxy-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The canonical SMILES for 4-[(3S,4R)-3-ethoxy-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1CC[C@@H](Oc3ccc(OC(C)C)cn3)[C@@H](OCC)C1)cc(=O)n2C.
What is the InChIKey of 4-[(3S,4R)-3-ethoxy-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
The InChIKey is RGGPYYIEIFAAIU-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-6-32-21-15-30(12-11-20(21)34-23-10-7-17(14-27-23)33-16(2)3)19-13-24(31)29(5)18-8-9-22(26-4)28-25(18)19/h7-10,13-14,16,20-21H,6,11-12,15H2,1-3,5H3/t20-,21+/m1/s1.
What are the key properties of 4-[(3S,4R)-3-ethoxy-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one?
4-[(3S,4R)-3-ethoxy-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 463.54 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3-ethoxy-4-[(5-propan-2-yloxy-2-pyridinyl)oxy]piperidin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 160617380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).