[5-[1-acetyloxy-1-cyclohexyl-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate

C31H44N2O5 — CID 70589798

IUPAC[5-[1-acetyloxy-1-cyclohexyl-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate
SMILESCCC(NC(C)C)C(OC(C)=O)(c1ccc(OC(=O)C2CCCCC2)c2[nH]c(=O)ccc12)C1CCCCC1
InChIInChI=1S/C31H44N2O5/c1-5-27(32-20(2)3)31(38-21(4)34,23-14-10-7-11-15-23)25-17-18-26(29-24(25)16-19-28(35)33-29)37-30(36)22-12-8-6-9-13-22/h16-20,22-23,27,32H,5-15H2,1-4H3,(H,33,35)
InChIKeyWIJOLTZGAVCIAJ-UHFFFAOYSA-N
MW524.70 g/mol
LogP6.13
Rot. Bonds9

About [5-[1-acetyloxy-1-cyclohexyl-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate

[5-[1-acetyloxy-1-cyclohexyl-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate (PubChem CID 70589798) has the molecular formula C31H44N2O5 and a molecular weight of 524.70 g/mol. Its IUPAC name is [5-[1-acetyloxy-1-cyclohexyl-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[5-[1-acetyloxy-1-cyclohexyl-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate
PubChem CID70589798
Molecular FormulaC31H44N2O5
Molecular Weight524.70 g/mol
Exact Mass524.33
IUPAC Name[5-[1-acetyloxy-1-cyclohexyl-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate
SMILESCCC(NC(C)C)C(OC(C)=O)(c1ccc(OC(=O)C2CCCCC2)c2[nH]c(=O)ccc12)C1CCCCC1
InChIInChI=1S/C31H44N2O5/c1-5-27(32-20(2)3)31(38-21(4)34,23-14-10-7-11-15-23)25-17-18-26(29-24(25)16-19-28(35)33-29)37-30(36)22-12-8-6-9-13-22/h16-20,22-23,27,32H,5-15H2,1-4H3,(H,33,35)
InChIKeyWIJOLTZGAVCIAJ-UHFFFAOYSA-N
XLogP6.13
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[1-acetyloxy-1-cyclohexyl-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate?
The IUPAC name of [5-[1-acetyloxy-1-cyclohexyl-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate (CID 70589798) is [5-[1-acetyloxy-1-cyclohexyl-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate.
What is the SMILES notation for [5-[1-acetyloxy-1-cyclohexyl-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate?
The canonical SMILES for [5-[1-acetyloxy-1-cyclohexyl-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate is CCC(NC(C)C)C(OC(C)=O)(c1ccc(OC(=O)C2CCCCC2)c2[nH]c(=O)ccc12)C1CCCCC1.
What is the InChIKey of [5-[1-acetyloxy-1-cyclohexyl-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate?
The InChIKey is WIJOLTZGAVCIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O5/c1-5-27(32-20(2)3)31(38-21(4)34,23-14-10-7-11-15-23)25-17-18-26(29-24(25)16-19-28(35)33-29)37-30(36)22-12-8-6-9-13-22/h16-20,22-23,27,32H,5-15H2,1-4H3,(H,33,35).
What are the key properties of [5-[1-acetyloxy-1-cyclohexyl-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate?
[5-[1-acetyloxy-1-cyclohexyl-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate has a molecular weight of 524.70 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-acetyloxy-1-cyclohexyl-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate is sourced from PubChem (CID 70589798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).