methyl 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoate

C16H28N2O3 — CID 66470994

IUPACmethyl 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C1CCC2CCCCC2N1)C(C)C
InChIInChI=1S/C16H28N2O3/c1-10(2)14(16(20)21-3)18-15(19)13-9-8-11-6-4-5-7-12(11)17-13/h10-14,17H,4-9H2,1-3H3,(H,18,19)
InChIKeyHXLLMAXJGGJBNL-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.61
Rot. Bonds4

About methyl 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoate

methyl 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoate (PubChem CID 66470994) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoate
PubChem CID66470994
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Namemethyl 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C1CCC2CCCCC2N1)C(C)C
InChIInChI=1S/C16H28N2O3/c1-10(2)14(16(20)21-3)18-15(19)13-9-8-11-6-4-5-7-12(11)17-13/h10-14,17H,4-9H2,1-3H3,(H,18,19)
InChIKeyHXLLMAXJGGJBNL-UHFFFAOYSA-N
XLogP1.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-propan-2-yloxyethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 104761117
4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)pentanoic acid
CID 66468796
N-(1-cyanopropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66468991
N-[2-oxo-2-(propan-2-ylamino)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66471579
N-(2,2-dimethoxyethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66471192
N-[1-oxo-1-(propylamino)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66470781
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 106349918
(2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-4-amino-4-oxobutanoic acid
CID 103870283
(2S)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-4-amino-4-oxobutanoic acid
CID 103870151
4-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methoxybutanoic acid
CID 103157085
(2R,4aR,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 58011217
(2S,4aS,8aS)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 10977514

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoate?
The IUPAC name of methyl 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoate (CID 66470994) is methyl 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoate?
The canonical SMILES for methyl 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoate is COC(=O)C(NC(=O)C1CCC2CCCCC2N1)C(C)C.
What is the InChIKey of methyl 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoate?
The InChIKey is HXLLMAXJGGJBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-10(2)14(16(20)21-3)18-15(19)13-9-8-11-6-4-5-7-12(11)17-13/h10-14,17H,4-9H2,1-3H3,(H,18,19).
What are the key properties of methyl 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoate?
methyl 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoate has a molecular weight of 296.41 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 66470994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).