phenylmethoxycarbonylamino 4,4-dimethyl-2-quinolin-6-ylpentanoate

C24H26N2O4 — CID 138544887

IUPACphenylmethoxycarbonylamino 4,4-dimethyl-2-quinolin-6-ylpentanoate
SMILESCC(C)(C)CC(C(=O)ONC(=O)OCc1ccccc1)c1ccc2ncccc2c1
InChIInChI=1S/C24H26N2O4/c1-24(2,3)15-20(18-11-12-21-19(14-18)10-7-13-25-21)22(27)30-26-23(28)29-16-17-8-5-4-6-9-17/h4-14,20H,15-16H2,1-3H3,(H,26,28)
InChIKeyLAJWHOVOBQHCFB-UHFFFAOYSA-N
MW406.48 g/mol
LogP5.14
Rot. Bonds5

About phenylmethoxycarbonylamino 4,4-dimethyl-2-quinolin-6-ylpentanoate

phenylmethoxycarbonylamino 4,4-dimethyl-2-quinolin-6-ylpentanoate (PubChem CID 138544887) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is phenylmethoxycarbonylamino 4,4-dimethyl-2-quinolin-6-ylpentanoate.

Molecular Properties

Compound Namephenylmethoxycarbonylamino 4,4-dimethyl-2-quinolin-6-ylpentanoate
PubChem CID138544887
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Namephenylmethoxycarbonylamino 4,4-dimethyl-2-quinolin-6-ylpentanoate
SMILESCC(C)(C)CC(C(=O)ONC(=O)OCc1ccccc1)c1ccc2ncccc2c1
InChIInChI=1S/C24H26N2O4/c1-24(2,3)15-20(18-11-12-21-19(14-18)10-7-13-25-21)22(27)30-26-23(28)29-16-17-8-5-4-6-9-17/h4-14,20H,15-16H2,1-3H3,(H,26,28)
InChIKeyLAJWHOVOBQHCFB-UHFFFAOYSA-N
XLogP5.14
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(phenylmethoxycarbonylamino)-3-quinolin-6-ylpropanoic acid
CID 103667779
benzyl N-(2,3-dihydroxy-3-quinolin-7-ylpropyl)carbamate
CID 171856144
ethyl (2R)-2-quinolin-6-ylpropanoate
CID 86328869
3-amino-3-methyl-1-quinolin-6-ylbutan-1-ol
CID 112753988
benzyl N-(2,3-dihydroxy-3-quinolin-3-ylpropyl)carbamate
CID 171856136
methyl 2,3-dihydroxy-3-quinolin-6-ylpropanoate
CID 171864271
6-(3-phenyl-1-phenylmethoxypropyl)quinoline
CID 102460471
benzyl 4-[2-hydroxy-3-(quinolin-6-ylamino)propoxy]butanoate
CID 155061664
methyl 4-hydroxy-2-methyl-4-quinolin-6-ylbutanoate
CID 63969521
2-amino-2-methyl-1-quinolin-6-ylpropan-1-ol
CID 66038103
3-methyl-2-quinolin-6-ylbutanoic acid
CID 81224451
benzyl N-[(2S)-1-[[(2S)-2-aminopropanoyl]-[(2S)-1-oxo-1-(quinolin-6-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 5487699

Frequently Asked Questions

What is the IUPAC name of phenylmethoxycarbonylamino 4,4-dimethyl-2-quinolin-6-ylpentanoate?
The IUPAC name of phenylmethoxycarbonylamino 4,4-dimethyl-2-quinolin-6-ylpentanoate (CID 138544887) is phenylmethoxycarbonylamino 4,4-dimethyl-2-quinolin-6-ylpentanoate.
What is the SMILES notation for phenylmethoxycarbonylamino 4,4-dimethyl-2-quinolin-6-ylpentanoate?
The canonical SMILES for phenylmethoxycarbonylamino 4,4-dimethyl-2-quinolin-6-ylpentanoate is CC(C)(C)CC(C(=O)ONC(=O)OCc1ccccc1)c1ccc2ncccc2c1.
What is the InChIKey of phenylmethoxycarbonylamino 4,4-dimethyl-2-quinolin-6-ylpentanoate?
The InChIKey is LAJWHOVOBQHCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-24(2,3)15-20(18-11-12-21-19(14-18)10-7-13-25-21)22(27)30-26-23(28)29-16-17-8-5-4-6-9-17/h4-14,20H,15-16H2,1-3H3,(H,26,28).
What are the key properties of phenylmethoxycarbonylamino 4,4-dimethyl-2-quinolin-6-ylpentanoate?
phenylmethoxycarbonylamino 4,4-dimethyl-2-quinolin-6-ylpentanoate has a molecular weight of 406.48 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethoxycarbonylamino 4,4-dimethyl-2-quinolin-6-ylpentanoate is sourced from PubChem (CID 138544887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).