5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate

C27H37N3O4 — CID 18919594

IUPAC5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate
SMILESCC(=O)OCCCCCN1C2CCC1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIInChI=1S/C27H37N3O4/c1-18(2)30-25-10-6-5-9-20(25)15-24(27(30)33)26(32)28-21-16-22-11-12-23(17-21)29(22)13-7-4-8-14-34-19(3)31/h5-6,9-10,15,18,21-23H,4,7-8,11-14,16-17H2,1-3H3,(H,28,32)
InChIKeyPXBPKTUVCMXPRF-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.04
Rot. Bonds9

About 5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate

5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate (PubChem CID 18919594) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is 5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate.

Molecular Properties

Compound Name5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate
PubChem CID18919594
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate
SMILESCC(=O)OCCCCCN1C2CCC1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2
InChIInChI=1S/C27H37N3O4/c1-18(2)30-25-10-6-5-9-20(25)15-24(27(30)33)26(32)28-21-16-22-11-12-23(17-21)29(22)13-7-4-8-14-34-19(3)31/h5-6,9-10,15,18,21-23H,4,7-8,11-14,16-17H2,1-3H3,(H,28,32)
InChIKeyPXBPKTUVCMXPRF-UHFFFAOYSA-N
XLogP4.04
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate?
The IUPAC name of 5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate (CID 18919594) is 5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate.
What is the SMILES notation for 5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate?
The canonical SMILES for 5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate is CC(=O)OCCCCCN1C2CCC1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2.
What is the InChIKey of 5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate?
The InChIKey is PXBPKTUVCMXPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-18(2)30-25-10-6-5-9-20(25)15-24(27(30)33)26(32)28-21-16-22-11-12-23(17-21)29(22)13-7-4-8-14-34-19(3)31/h5-6,9-10,15,18,21-23H,4,7-8,11-14,16-17H2,1-3H3,(H,28,32).
What are the key properties of 5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate?
5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate has a molecular weight of 467.61 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate is sourced from PubChem (CID 18919594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).