tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H33N3O4 — CID 18919588

IUPACtert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc2ccccc21
InChIInChI=1S/C25H33N3O4/c1-15(2)27-21-9-7-6-8-16(21)12-20(23(27)30)22(29)26-17-13-18-10-11-19(14-17)28(18)24(31)32-25(3,4)5/h6-9,12,15,17-19H,10-11,13-14H2,1-5H3,(H,26,29)
InChIKeyHOQVMCSAWXRMEI-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.24
Rot. Bonds3

About tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 18919588) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID18919588
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Nametert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc2ccccc21
InChIInChI=1S/C25H33N3O4/c1-15(2)27-21-9-7-6-8-16(21)12-20(23(27)30)22(29)26-17-13-18-10-11-19(14-17)28(18)24(31)32-25(3,4)5/h6-9,12,15,17-19H,10-11,13-14H2,1-5H3,(H,26,29)
InChIKeyHOQVMCSAWXRMEI-UHFFFAOYSA-N
XLogP4.24
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 18919588) is tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc2ccccc21.
What is the InChIKey of tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HOQVMCSAWXRMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-15(2)27-21-9-7-6-8-16(21)12-20(23(27)30)22(29)26-17-13-18-10-11-19(14-17)28(18)24(31)32-25(3,4)5/h6-9,12,15,17-19H,10-11,13-14H2,1-5H3,(H,26,29).
What are the key properties of tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 18919588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).