6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylic acid

C19H23ClN4O4 — CID 86656329

IUPAC6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c(C(=O)O)cnc3ccc(Cl)nc23)CC1
InChIInChI=1S/C19H23ClN4O4/c1-19(2,3)28-18(27)24-8-6-11(7-9-24)22-15-12(17(25)26)10-21-13-4-5-14(20)23-16(13)15/h4-5,10-11H,6-9H2,1-3H3,(H,21,22)(H,25,26)
InChIKeyXUBSNCKPAMDTBN-UHFFFAOYSA-N
MW406.87 g/mol
LogP3.79
Rot. Bonds3

About 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylic acid

6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylic acid (PubChem CID 86656329) has the molecular formula C19H23ClN4O4 and a molecular weight of 406.87 g/mol. Its IUPAC name is 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylic acid
PubChem CID86656329
Molecular FormulaC19H23ClN4O4
Molecular Weight406.87 g/mol
Exact Mass406.14
IUPAC Name6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c(C(=O)O)cnc3ccc(Cl)nc23)CC1
InChIInChI=1S/C19H23ClN4O4/c1-19(2,3)28-18(27)24-8-6-11(7-9-24)22-15-12(17(25)26)10-21-13-4-5-14(20)23-16(13)15/h4-5,10-11H,6-9H2,1-3H3,(H,21,22)(H,25,26)
InChIKeyXUBSNCKPAMDTBN-UHFFFAOYSA-N
XLogP3.79
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylic acid (CID 86656329) is 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC(Nc2c(C(=O)O)cnc3ccc(Cl)nc23)CC1.
What is the InChIKey of 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylic acid?
The InChIKey is XUBSNCKPAMDTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O4/c1-19(2,3)28-18(27)24-8-6-11(7-9-24)22-15-12(17(25)26)10-21-13-4-5-14(20)23-16(13)15/h4-5,10-11H,6-9H2,1-3H3,(H,21,22)(H,25,26).
What are the key properties of 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylic acid?
6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylic acid has a molecular weight of 406.87 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 86656329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).