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

C21H27ClN4O4 — CID 86656330

IUPACethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)nc2c1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H27ClN4O4/c1-5-29-19(27)14-12-23-15-6-7-16(22)25-18(15)17(14)24-13-8-10-26(11-9-13)20(28)30-21(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3,(H,23,24)
InChIKeyARQAZEVTTJURMK-UHFFFAOYSA-N
MW434.92 g/mol
LogP4.27
Rot. Bonds4

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

ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylate (PubChem CID 86656330) has the molecular formula C21H27ClN4O4 and a molecular weight of 434.92 g/mol. Its IUPAC name is ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylate
PubChem CID86656330
Molecular FormulaC21H27ClN4O4
Molecular Weight434.92 g/mol
Exact Mass434.17
IUPAC Nameethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)nc2c1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H27ClN4O4/c1-5-29-19(27)14-12-23-15-6-7-16(22)25-18(15)17(14)24-13-8-10-26(11-9-13)20(28)30-21(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3,(H,23,24)
InChIKeyARQAZEVTTJURMK-UHFFFAOYSA-N
XLogP4.27
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylate (CID 86656330) is ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1cnc2ccc(Cl)nc2c1NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylate?
The InChIKey is ARQAZEVTTJURMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O4/c1-5-29-19(27)14-12-23-15-6-7-16(22)25-18(15)17(14)24-13-8-10-26(11-9-13)20(28)30-21(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3,(H,23,24).
What are the key properties of ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylate?
ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylate has a molecular weight of 434.92 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 86656330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).