[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl] acetate

C25H30N2O4 — CID 67519902

IUPAC[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl] acetate
SMILESCC(=O)Oc1ccccc1NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCC2
InChIInChI=1S/C25H30N2O4/c1-17(28)31-23-14-8-6-12-21(23)26-24(29)20-15-19-11-5-7-13-22(19)27(25(20)30)16-18-9-3-2-4-10-18/h6,8,12,14-15,18H,2-5,7,9-11,13,16H2,1H3,(H,26,29)
InChIKeyNXKXSKDLCXBTHA-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.49
Rot. Bonds5

About [2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl] acetate

[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl] acetate (PubChem CID 67519902) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is [2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl] acetate
PubChem CID67519902
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl] acetate
SMILESCC(=O)Oc1ccccc1NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCC2
InChIInChI=1S/C25H30N2O4/c1-17(28)31-23-14-8-6-12-21(23)26-24(29)20-15-19-11-5-7-13-22(19)27(25(20)30)16-18-9-3-2-4-10-18/h6,8,12,14-15,18H,2-5,7,9-11,13,16H2,1H3,(H,26,29)
InChIKeyNXKXSKDLCXBTHA-UHFFFAOYSA-N
XLogP4.49
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl] acetate?
The IUPAC name of [2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl] acetate (CID 67519902) is [2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl] acetate.
What is the SMILES notation for [2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl] acetate?
The canonical SMILES for [2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl] acetate is CC(=O)Oc1ccccc1NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCC2.
What is the InChIKey of [2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl] acetate?
The InChIKey is NXKXSKDLCXBTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-17(28)31-23-14-8-6-12-21(23)26-24(29)20-15-19-11-5-7-13-22(19)27(25(20)30)16-18-9-3-2-4-10-18/h6,8,12,14-15,18H,2-5,7,9-11,13,16H2,1H3,(H,26,29).
What are the key properties of [2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl] acetate?
[2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl] acetate has a molecular weight of 422.53 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl]amino]phenyl] acetate is sourced from PubChem (CID 67519902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).