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

C27H38ClN3O4 — CID 18919593

IUPAC5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate;hydrochloride
SMILESCC(=O)OCCCCCN1C2CCC1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2.Cl
InChIInChI=1S/C27H37N3O4.ClH/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);1H
InChIKeyMWKREXIEEMFOLD-UHFFFAOYSA-N
MW504.07 g/mol
LogP4.46
Rot. Bonds9

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

5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate;hydrochloride (PubChem CID 18919593) has the molecular formula C27H38ClN3O4 and a molecular weight of 504.07 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;hydrochloride.

Molecular Properties

Compound Name5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate;hydrochloride
PubChem CID18919593
Molecular FormulaC27H38ClN3O4
Molecular Weight504.07 g/mol
Exact Mass503.26
IUPAC Name5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate;hydrochloride
SMILESCC(=O)OCCCCCN1C2CCC1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2.Cl
InChIInChI=1S/C27H37N3O4.ClH/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);1H
InChIKeyMWKREXIEEMFOLD-UHFFFAOYSA-N
XLogP4.46
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.07
LogP ≤ 54.46
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;hydrochloride?
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;hydrochloride (CID 18919593) is 5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate;hydrochloride.
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;hydrochloride?
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;hydrochloride is CC(=O)OCCCCCN1C2CCC1CC(NC(=O)c1cc3ccccc3n(C(C)C)c1=O)C2.Cl.
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;hydrochloride?
The InChIKey is MWKREXIEEMFOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4.ClH/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);1H.
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;hydrochloride?
5-[3-[(2-oxo-1-propan-2-ylquinoline-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pentyl acetate;hydrochloride has a molecular weight of 504.07 g/mol, XLogP of 4.46, 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;hydrochloride is sourced from PubChem (CID 18919593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).