1-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid

C30H30N4O4 — CID 129244902

IUPAC1-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(Nc2nccc3c(CN4CCCCC4C(=O)O)ccnc23)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C30H30N4O4/c1-19-22(20-8-9-26-27(17-20)38-16-15-37-26)5-4-6-24(19)33-29-28-23(11-13-32-29)21(10-12-31-28)18-34-14-3-2-7-25(34)30(35)36/h4-6,8-13,17,25H,2-3,7,14-16,18H2,1H3,(H,32,33)(H,35,36)
InChIKeyVRJAUDKZVBTJSY-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.56
Rot. Bonds6

About 1-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid

1-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 129244902) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is 1-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid
PubChem CID129244902
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC Name1-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(Nc2nccc3c(CN4CCCCC4C(=O)O)ccnc23)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C30H30N4O4/c1-19-22(20-8-9-26-27(17-20)38-16-15-37-26)5-4-6-24(19)33-29-28-23(11-13-32-29)21(10-12-31-28)18-34-14-3-2-7-25(34)30(35)36/h4-6,8-13,17,25H,2-3,7,14-16,18H2,1H3,(H,32,33)(H,35,36)
InChIKeyVRJAUDKZVBTJSY-UHFFFAOYSA-N
XLogP5.56
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid (CID 129244902) is 1-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid is Cc1c(Nc2nccc3c(CN4CCCCC4C(=O)O)ccnc23)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid?
The InChIKey is VRJAUDKZVBTJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-19-22(20-8-9-26-27(17-20)38-16-15-37-26)5-4-6-24(19)33-29-28-23(11-13-32-29)21(10-12-31-28)18-34-14-3-2-7-25(34)30(35)36/h4-6,8-13,17,25H,2-3,7,14-16,18H2,1H3,(H,32,33)(H,35,36).
What are the key properties of 1-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid?
1-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 510.59 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129244902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).