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

C22H28N2O3 — CID 19793437

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-2-oxoquinoline-4-carboxylate
SMILESCCCCn1c(=O)cc(C(=O)OC2CC3CCC(C2)N3C)c2ccccc21
InChIInChI=1S/C22H28N2O3/c1-3-4-11-24-20-8-6-5-7-18(20)19(14-21(24)25)22(26)27-17-12-15-9-10-16(13-17)23(15)2/h5-8,14-17H,3-4,9-13H2,1-2H3
InChIKeySHZKSHSMYOTECL-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.58
Rot. Bonds5

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

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-2-oxoquinoline-4-carboxylate (PubChem CID 19793437) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-2-oxoquinoline-4-carboxylate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-2-oxoquinoline-4-carboxylate
PubChem CID19793437
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-2-oxoquinoline-4-carboxylate
SMILESCCCCn1c(=O)cc(C(=O)OC2CC3CCC(C2)N3C)c2ccccc21
InChIInChI=1S/C22H28N2O3/c1-3-4-11-24-20-8-6-5-7-18(20)19(14-21(24)25)22(26)27-17-12-15-9-10-16(13-17)23(15)2/h5-8,14-17H,3-4,9-13H2,1-2H3
InChIKeySHZKSHSMYOTECL-UHFFFAOYSA-N
XLogP3.58
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-2-oxoquinoline-4-carboxylate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-2-oxoquinoline-4-carboxylate (CID 19793437) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-2-oxoquinoline-4-carboxylate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-2-oxoquinoline-4-carboxylate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-2-oxoquinoline-4-carboxylate is CCCCn1c(=O)cc(C(=O)OC2CC3CCC(C2)N3C)c2ccccc21.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-2-oxoquinoline-4-carboxylate?
The InChIKey is SHZKSHSMYOTECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-3-4-11-24-20-8-6-5-7-18(20)19(14-21(24)25)22(26)27-17-12-15-9-10-16(13-17)23(15)2/h5-8,14-17H,3-4,9-13H2,1-2H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-2-oxoquinoline-4-carboxylate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-2-oxoquinoline-4-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-butyl-2-oxoquinoline-4-carboxylate is sourced from PubChem (CID 19793437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).