tert-butyl 7-[[8-[(2,6-dioxopiperidin-3-yl)carbamoyl]quinolin-5-yl]amino]heptanoate

C26H34N4O5 — CID 163763783

IUPACtert-butyl 7-[[8-[(2,6-dioxopiperidin-3-yl)carbamoyl]quinolin-5-yl]amino]heptanoate
SMILESCC(C)(C)OC(=O)CCCCCCNc1ccc(C(=O)NC2CCC(=O)NC2=O)c2ncccc12
InChIInChI=1S/C26H34N4O5/c1-26(2,3)35-22(32)10-6-4-5-7-15-27-19-12-11-18(23-17(19)9-8-16-28-23)24(33)29-20-13-14-21(31)30-25(20)34/h8-9,11-12,16,20,27H,4-7,10,13-15H2,1-3H3,(H,29,33)(H,30,31,34)
InChIKeyMALRKQKBYOTJMR-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.47
Rot. Bonds10

About tert-butyl 7-[[8-[(2,6-dioxopiperidin-3-yl)carbamoyl]quinolin-5-yl]amino]heptanoate

tert-butyl 7-[[8-[(2,6-dioxopiperidin-3-yl)carbamoyl]quinolin-5-yl]amino]heptanoate (PubChem CID 163763783) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is tert-butyl 7-[[8-[(2,6-dioxopiperidin-3-yl)carbamoyl]quinolin-5-yl]amino]heptanoate.

Molecular Properties

Compound Nametert-butyl 7-[[8-[(2,6-dioxopiperidin-3-yl)carbamoyl]quinolin-5-yl]amino]heptanoate
PubChem CID163763783
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Nametert-butyl 7-[[8-[(2,6-dioxopiperidin-3-yl)carbamoyl]quinolin-5-yl]amino]heptanoate
SMILESCC(C)(C)OC(=O)CCCCCCNc1ccc(C(=O)NC2CCC(=O)NC2=O)c2ncccc12
InChIInChI=1S/C26H34N4O5/c1-26(2,3)35-22(32)10-6-4-5-7-15-27-19-12-11-18(23-17(19)9-8-16-28-23)24(33)29-20-13-14-21(31)30-25(20)34/h8-9,11-12,16,20,27H,4-7,10,13-15H2,1-3H3,(H,29,33)(H,30,31,34)
InChIKeyMALRKQKBYOTJMR-UHFFFAOYSA-N
XLogP3.47
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[8-[(2,6-dioxopiperidin-3-yl)carbamoyl]quinolin-5-yl]amino]heptanoate?
The IUPAC name of tert-butyl 7-[[8-[(2,6-dioxopiperidin-3-yl)carbamoyl]quinolin-5-yl]amino]heptanoate (CID 163763783) is tert-butyl 7-[[8-[(2,6-dioxopiperidin-3-yl)carbamoyl]quinolin-5-yl]amino]heptanoate.
What is the SMILES notation for tert-butyl 7-[[8-[(2,6-dioxopiperidin-3-yl)carbamoyl]quinolin-5-yl]amino]heptanoate?
The canonical SMILES for tert-butyl 7-[[8-[(2,6-dioxopiperidin-3-yl)carbamoyl]quinolin-5-yl]amino]heptanoate is CC(C)(C)OC(=O)CCCCCCNc1ccc(C(=O)NC2CCC(=O)NC2=O)c2ncccc12.
What is the InChIKey of tert-butyl 7-[[8-[(2,6-dioxopiperidin-3-yl)carbamoyl]quinolin-5-yl]amino]heptanoate?
The InChIKey is MALRKQKBYOTJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-26(2,3)35-22(32)10-6-4-5-7-15-27-19-12-11-18(23-17(19)9-8-16-28-23)24(33)29-20-13-14-21(31)30-25(20)34/h8-9,11-12,16,20,27H,4-7,10,13-15H2,1-3H3,(H,29,33)(H,30,31,34).
What are the key properties of tert-butyl 7-[[8-[(2,6-dioxopiperidin-3-yl)carbamoyl]quinolin-5-yl]amino]heptanoate?
tert-butyl 7-[[8-[(2,6-dioxopiperidin-3-yl)carbamoyl]quinolin-5-yl]amino]heptanoate has a molecular weight of 482.58 g/mol, XLogP of 3.47, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[8-[(2,6-dioxopiperidin-3-yl)carbamoyl]quinolin-5-yl]amino]heptanoate is sourced from PubChem (CID 163763783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).