tert-butyl 2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-6-carbonyl]amino]acetate

C22H25N3O5 — CID 171788885

IUPACtert-butyl 2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-6-carbonyl]amino]acetate
SMILESCc1nc2ccc(C(=O)NCC(=O)OC(C)(C)C)cc2cc1C1CCC(=O)NC1=O
InChIInChI=1S/C22H25N3O5/c1-12-16(15-6-8-18(26)25-21(15)29)10-14-9-13(5-7-17(14)24-12)20(28)23-11-19(27)30-22(2,3)4/h5,7,9-10,15H,6,8,11H2,1-4H3,(H,23,28)(H,25,26,29)
InChIKeyUFAVIPRRTIVRQT-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.13
Rot. Bonds4

About tert-butyl 2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-6-carbonyl]amino]acetate

tert-butyl 2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-6-carbonyl]amino]acetate (PubChem CID 171788885) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is tert-butyl 2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-6-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-6-carbonyl]amino]acetate
PubChem CID171788885
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Nametert-butyl 2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-6-carbonyl]amino]acetate
SMILESCc1nc2ccc(C(=O)NCC(=O)OC(C)(C)C)cc2cc1C1CCC(=O)NC1=O
InChIInChI=1S/C22H25N3O5/c1-12-16(15-6-8-18(26)25-21(15)29)10-14-9-13(5-7-17(14)24-12)20(28)23-11-19(27)30-22(2,3)4/h5,7,9-10,15H,6,8,11H2,1-4H3,(H,23,28)(H,25,26,29)
InChIKeyUFAVIPRRTIVRQT-UHFFFAOYSA-N
XLogP2.13
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-6-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-6-carbonyl]amino]acetate (CID 171788885) is tert-butyl 2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-6-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-6-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-6-carbonyl]amino]acetate is Cc1nc2ccc(C(=O)NCC(=O)OC(C)(C)C)cc2cc1C1CCC(=O)NC1=O.
What is the InChIKey of tert-butyl 2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-6-carbonyl]amino]acetate?
The InChIKey is UFAVIPRRTIVRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-12-16(15-6-8-18(26)25-21(15)29)10-14-9-13(5-7-17(14)24-12)20(28)23-11-19(27)30-22(2,3)4/h5,7,9-10,15H,6,8,11H2,1-4H3,(H,23,28)(H,25,26,29).
What are the key properties of tert-butyl 2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-6-carbonyl]amino]acetate?
tert-butyl 2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-6-carbonyl]amino]acetate has a molecular weight of 411.46 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-6-carbonyl]amino]acetate is sourced from PubChem (CID 171788885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).