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

C22H18N4O4 — CID 175217141

IUPAC[6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,5-naphthyridin-4-yl] carbamate
SMILESCN1CC[C@@](O)(C#Cc2cccc(-c3ccc4nccc(OC(N)=O)c4n3)c2)C1=O
InChIInChI=1S/C22H18N4O4/c1-26-12-10-22(29,20(26)27)9-7-14-3-2-4-15(13-14)16-5-6-17-19(25-16)18(8-11-24-17)30-21(23)28/h2-6,8,11,13,29H,10,12H2,1H3,(H2,23,28)/t22-/m0/s1
InChIKeyGNASVDNNMJLVGG-QFIPXVFZSA-N
MW402.41 g/mol
LogP1.70
Rot. Bonds2

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

[6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,5-naphthyridin-4-yl] carbamate (PubChem CID 175217141) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 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] carbamate.

Molecular Properties

Compound Name[6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,5-naphthyridin-4-yl] carbamate
PubChem CID175217141
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name[6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,5-naphthyridin-4-yl] carbamate
SMILESCN1CC[C@@](O)(C#Cc2cccc(-c3ccc4nccc(OC(N)=O)c4n3)c2)C1=O
InChIInChI=1S/C22H18N4O4/c1-26-12-10-22(29,20(26)27)9-7-14-3-2-4-15(13-14)16-5-6-17-19(25-16)18(8-11-24-17)30-21(23)28/h2-6,8,11,13,29H,10,12H2,1H3,(H2,23,28)/t22-/m0/s1
InChIKeyGNASVDNNMJLVGG-QFIPXVFZSA-N
XLogP1.70
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.70
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] carbamate?
The IUPAC name of [6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,5-naphthyridin-4-yl] carbamate (CID 175217141) is [6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,5-naphthyridin-4-yl] carbamate.
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] carbamate?
The canonical SMILES for [6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,5-naphthyridin-4-yl] carbamate is CN1CC[C@@](O)(C#Cc2cccc(-c3ccc4nccc(OC(N)=O)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] carbamate?
The InChIKey is GNASVDNNMJLVGG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-26-12-10-22(29,20(26)27)9-7-14-3-2-4-15(13-14)16-5-6-17-19(25-16)18(8-11-24-17)30-21(23)28/h2-6,8,11,13,29H,10,12H2,1H3,(H2,23,28)/t22-/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] carbamate?
[6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,5-naphthyridin-4-yl] carbamate has a molecular weight of 402.41 g/mol, XLogP of 1.70, 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] carbamate is sourced from PubChem (CID 175217141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).