(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-4-hydroxy-2-oxoquinoline-3-carboxylate

C22H28N2O4 — CID 54735803

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-4-hydroxy-2-oxoquinoline-3-carboxylate
SMILESCCCCn1c(=O)c(C(=O)OC2CC3CCC(C2)N3C)c(O)c2ccccc21
InChIInChI=1S/C22H28N2O4/c1-3-4-11-24-18-8-6-5-7-17(18)20(25)19(21(24)26)22(27)28-16-12-14-9-10-15(13-16)23(14)2/h5-8,14-16,25H,3-4,9-13H2,1-2H3
InChIKeyNTTDPWHRILLPCL-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.29
Rot. Bonds5

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-4-hydroxy-2-oxoquinoline-3-carboxylate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-4-hydroxy-2-oxoquinoline-3-carboxylate (PubChem CID 54735803) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-4-hydroxy-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-4-hydroxy-2-oxoquinoline-3-carboxylate
PubChem CID54735803
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-4-hydroxy-2-oxoquinoline-3-carboxylate
SMILESCCCCn1c(=O)c(C(=O)OC2CC3CCC(C2)N3C)c(O)c2ccccc21
InChIInChI=1S/C22H28N2O4/c1-3-4-11-24-18-8-6-5-7-17(18)20(25)19(21(24)26)22(27)28-16-12-14-9-10-15(13-16)23(14)2/h5-8,14-16,25H,3-4,9-13H2,1-2H3
InChIKeyNTTDPWHRILLPCL-UHFFFAOYSA-N
XLogP3.29
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-4-hydroxy-2-oxoquinoline-3-carboxylate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-4-hydroxy-2-oxoquinoline-3-carboxylate (CID 54735803) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-4-hydroxy-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-4-hydroxy-2-oxoquinoline-3-carboxylate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-4-hydroxy-2-oxoquinoline-3-carboxylate is CCCCn1c(=O)c(C(=O)OC2CC3CCC(C2)N3C)c(O)c2ccccc21.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-4-hydroxy-2-oxoquinoline-3-carboxylate?
The InChIKey is NTTDPWHRILLPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-3-4-11-24-18-8-6-5-7-17(18)20(25)19(21(24)26)22(27)28-16-12-14-9-10-15(13-16)23(14)2/h5-8,14-16,25H,3-4,9-13H2,1-2H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-4-hydroxy-2-oxoquinoline-3-carboxylate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-4-hydroxy-2-oxoquinoline-3-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-4-hydroxy-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 54735803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).