[6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,5-naphthyridin-4-yl] N-tert-butylcarbamate

C26H26N4O4 — CID 175217111

IUPAC[6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,5-naphthyridin-4-yl] N-tert-butylcarbamate
SMILESCN1CC[C@@](O)(C#Cc2cccc(-c3ccc4nccc(OC(=O)NC(C)(C)C)c4n3)c2)C1=O
InChIInChI=1S/C26H26N4O4/c1-25(2,3)29-24(32)34-21-11-14-27-20-9-8-19(28-22(20)21)18-7-5-6-17(16-18)10-12-26(33)13-15-30(4)23(26)31/h5-9,11,14,16,33H,13,15H2,1-4H3,(H,29,32)/t26-/m0/s1
InChIKeyVOHXYFFQHUSVFS-SANMLTNESA-N
MW458.52 g/mol
LogP3.13
Rot. Bonds2

About [6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,5-naphthyridin-4-yl] N-tert-butylcarbamate

[6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,5-naphthyridin-4-yl] N-tert-butylcarbamate (PubChem CID 175217111) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is [6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,5-naphthyridin-4-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,5-naphthyridin-4-yl] N-tert-butylcarbamate
PubChem CID175217111
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name[6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,5-naphthyridin-4-yl] N-tert-butylcarbamate
SMILESCN1CC[C@@](O)(C#Cc2cccc(-c3ccc4nccc(OC(=O)NC(C)(C)C)c4n3)c2)C1=O
InChIInChI=1S/C26H26N4O4/c1-25(2,3)29-24(32)34-21-11-14-27-20-9-8-19(28-22(20)21)18-7-5-6-17(16-18)10-12-26(33)13-15-30(4)23(26)31/h5-9,11,14,16,33H,13,15H2,1-4H3,(H,29,32)/t26-/m0/s1
InChIKeyVOHXYFFQHUSVFS-SANMLTNESA-N
XLogP3.13
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.13
H-Bond Donors ≤ 52
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-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,5-naphthyridin-4-yl] N-tert-butylcarbamate?
The IUPAC name of [6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,5-naphthyridin-4-yl] N-tert-butylcarbamate (CID 175217111) is [6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,5-naphthyridin-4-yl] N-tert-butylcarbamate.
What is the SMILES notation for [6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,5-naphthyridin-4-yl] N-tert-butylcarbamate?
The canonical SMILES for [6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,5-naphthyridin-4-yl] N-tert-butylcarbamate is CN1CC[C@@](O)(C#Cc2cccc(-c3ccc4nccc(OC(=O)NC(C)(C)C)c4n3)c2)C1=O.
What is the InChIKey of [6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,5-naphthyridin-4-yl] N-tert-butylcarbamate?
The InChIKey is VOHXYFFQHUSVFS-SANMLTNESA-N. The full InChI is InChI=1S/C26H26N4O4/c1-25(2,3)29-24(32)34-21-11-14-27-20-9-8-19(28-22(20)21)18-7-5-6-17(16-18)10-12-26(33)13-15-30(4)23(26)31/h5-9,11,14,16,33H,13,15H2,1-4H3,(H,29,32)/t26-/m0/s1.
What are the key properties of [6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,5-naphthyridin-4-yl] N-tert-butylcarbamate?
[6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,5-naphthyridin-4-yl] N-tert-butylcarbamate has a molecular weight of 458.52 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,5-naphthyridin-4-yl] N-tert-butylcarbamate is sourced from PubChem (CID 175217111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).