1-[[8-(2-methyl-3-phenylanilino)-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid

C28H28N4O2 — CID 129244901

IUPAC1-[[8-(2-methyl-3-phenylanilino)-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(Nc2nccc3c(CN4CCCCC4C(=O)O)ccnc23)cccc1-c1ccccc1
InChIInChI=1S/C28H28N4O2/c1-19-22(20-8-3-2-4-9-20)10-7-11-24(19)31-27-26-23(14-16-30-27)21(13-15-29-26)18-32-17-6-5-12-25(32)28(33)34/h2-4,7-11,13-16,25H,5-6,12,17-18H2,1H3,(H,30,31)(H,33,34)
InChIKeyPDWPVFMFNAKOIU-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.79
Rot. Bonds6

About 1-[[8-(2-methyl-3-phenylanilino)-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid

1-[[8-(2-methyl-3-phenylanilino)-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 129244901) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[[8-(2-methyl-3-phenylanilino)-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[8-(2-methyl-3-phenylanilino)-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid
PubChem CID129244901
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name1-[[8-(2-methyl-3-phenylanilino)-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(Nc2nccc3c(CN4CCCCC4C(=O)O)ccnc23)cccc1-c1ccccc1
InChIInChI=1S/C28H28N4O2/c1-19-22(20-8-3-2-4-9-20)10-7-11-24(19)31-27-26-23(14-16-30-27)21(13-15-29-26)18-32-17-6-5-12-25(32)28(33)34/h2-4,7-11,13-16,25H,5-6,12,17-18H2,1H3,(H,30,31)(H,33,34)
InChIKeyPDWPVFMFNAKOIU-UHFFFAOYSA-N
XLogP5.79
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[8-(2-methyl-3-phenylanilino)-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

(S)-3-Quinolin-3-yl-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 10112695
3-phenyl-3-(4-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl)-1H-indol-1-yl)propanoic acid
CID 11842612
3-(3-Pyridyl)-3-[4-[2-(5,6,7,8-tetrahydro[1,8]naphthyridin-2-yl)ethyl]indol-1-yl]propionic acid
CID 11965389
4-(1,2,3,4-Tetrahydro-1,8-naphthyridin-7-yl)butanoyl-glycyl-3(S)-quinolin-3-yl-beta-alanine
CID 44461391
4-(5-{[(2'-Methylbiphenyl-2-Yl)methyl]amino}pyrazin-2-Yl)-L-Phenylalanine
CID 24894613
(S)-2-amino-3-(4-(5-(naphthalen-2-ylmethylamino)pyrazin-2-yl)phenyl)propanoic acid
CID 24894502
US11535615, Example 18
CID 129244872
US11535615, Example 2
CID 129244876
(2S)-2-amino-3-[4-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]phenyl]propanoic acid
CID 70813628
(S)-2-amino-3-(4-{5-[(quinolin-3-ylmethyl)-amino]-pyrazin-2-yl} phenyl)propionic acid
CID 24894500
[4-(9-Methylpyrrolo[1,2-a]quinoxalin-4-yl)piperazin-1-yl]phenylacetic Acid
CID 44157733
5-[11-[(2,4-Diaminopteridin-6-yl)methyl]benzo[b][1]benzazepin-4-yl]pent-4-ynoic acid
CID 44398459

Frequently Asked Questions

What is the IUPAC name of 1-[[8-(2-methyl-3-phenylanilino)-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[[8-(2-methyl-3-phenylanilino)-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid (CID 129244901) is 1-[[8-(2-methyl-3-phenylanilino)-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[[8-(2-methyl-3-phenylanilino)-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[[8-(2-methyl-3-phenylanilino)-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid is Cc1c(Nc2nccc3c(CN4CCCCC4C(=O)O)ccnc23)cccc1-c1ccccc1.
What is the InChIKey of 1-[[8-(2-methyl-3-phenylanilino)-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid?
The InChIKey is PDWPVFMFNAKOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-19-22(20-8-3-2-4-9-20)10-7-11-24(19)31-27-26-23(14-16-30-27)21(13-15-29-26)18-32-17-6-5-12-25(32)28(33)34/h2-4,7-11,13-16,25H,5-6,12,17-18H2,1H3,(H,30,31)(H,33,34).
What are the key properties of 1-[[8-(2-methyl-3-phenylanilino)-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid?
1-[[8-(2-methyl-3-phenylanilino)-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 452.56 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-(2-methyl-3-phenylanilino)-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129244901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).