4-[[4-[2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-1-yl]methyl]piperidine-1-carboxylic acid

C28H34N4O5 — CID 166060376

IUPAC4-[[4-[2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-1-yl]methyl]piperidine-1-carboxylic acid
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)ccc1OC1CCN(CC2CCN(C(=O)O)CC2)CC1
InChIInChI=1S/C28H34N4O5/c1-30-18-24(22-5-10-29-16-23(22)27(30)33)20-3-4-25(26(15-20)36-2)37-21-8-11-31(12-9-21)17-19-6-13-32(14-7-19)28(34)35/h3-5,10,15-16,18-19,21H,6-9,11-14,17H2,1-2H3,(H,34,35)
InChIKeyYTZPEIFHLXLRCX-UHFFFAOYSA-N
MW506.60 g/mol
LogP3.84
Rot. Bonds6

About 4-[[4-[2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-1-yl]methyl]piperidine-1-carboxylic acid

4-[[4-[2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-1-yl]methyl]piperidine-1-carboxylic acid (PubChem CID 166060376) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is 4-[[4-[2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-1-yl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-1-yl]methyl]piperidine-1-carboxylic acid
PubChem CID166060376
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Name4-[[4-[2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-1-yl]methyl]piperidine-1-carboxylic acid
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)ccc1OC1CCN(CC2CCN(C(=O)O)CC2)CC1
InChIInChI=1S/C28H34N4O5/c1-30-18-24(22-5-10-29-16-23(22)27(30)33)20-3-4-25(26(15-20)36-2)37-21-8-11-31(12-9-21)17-19-6-13-32(14-7-19)28(34)35/h3-5,10,15-16,18-19,21H,6-9,11-14,17H2,1-2H3,(H,34,35)
InChIKeyYTZPEIFHLXLRCX-UHFFFAOYSA-N
XLogP3.84
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-1-yl]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-[2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-1-yl]methyl]piperidine-1-carboxylic acid (CID 166060376) is 4-[[4-[2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-1-yl]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-1-yl]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-[2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-1-yl]methyl]piperidine-1-carboxylic acid is COc1cc(-c2cn(C)c(=O)c3cnccc23)ccc1OC1CCN(CC2CCN(C(=O)O)CC2)CC1.
What is the InChIKey of 4-[[4-[2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-1-yl]methyl]piperidine-1-carboxylic acid?
The InChIKey is YTZPEIFHLXLRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-30-18-24(22-5-10-29-16-23(22)27(30)33)20-3-4-25(26(15-20)36-2)37-21-8-11-31(12-9-21)17-19-6-13-32(14-7-19)28(34)35/h3-5,10,15-16,18-19,21H,6-9,11-14,17H2,1-2H3,(H,34,35).
What are the key properties of 4-[[4-[2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-1-yl]methyl]piperidine-1-carboxylic acid?
4-[[4-[2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-1-yl]methyl]piperidine-1-carboxylic acid has a molecular weight of 506.60 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-methoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenoxy]piperidin-1-yl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 166060376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).