methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(propylamino)butanoate

C17H32N2O2 — CID 63054403

IUPACmethyl 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(propylamino)butanoate
SMILESCCCNC(CCN1CCCC2CCCCC21)C(=O)OC
InChIInChI=1S/C17H32N2O2/c1-3-11-18-15(17(20)21-2)10-13-19-12-6-8-14-7-4-5-9-16(14)19/h14-16,18H,3-13H2,1-2H3
InChIKeyFTKKRBGKERKTLB-UHFFFAOYSA-N
MW296.45 g/mol
LogP2.57
Rot. Bonds7

About methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(propylamino)butanoate

methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(propylamino)butanoate (PubChem CID 63054403) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(propylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(propylamino)butanoate
PubChem CID63054403
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Namemethyl 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(propylamino)butanoate
SMILESCCCNC(CCN1CCCC2CCCCC21)C(=O)OC
InChIInChI=1S/C17H32N2O2/c1-3-11-18-15(17(20)21-2)10-13-19-12-6-8-14-7-4-5-9-16(14)19/h14-16,18H,3-13H2,1-2H3
InChIKeyFTKKRBGKERKTLB-UHFFFAOYSA-N
XLogP2.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(propylamino)butanoate 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

methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propylamino)butanoate
CID 65324539
methyl 4-(2-cyclopentylpyrrolidin-1-yl)-2-(methylamino)butanoate
CID 63055166
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propan-2-ylamino)butanoate
CID 65324968
methyl 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-(propylamino)butanoate
CID 63055230
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(methylamino)butanamide
CID 63053002
4-(2,3-dimethylpiperidin-1-yl)-2-(propylamino)butanamide
CID 63053485
methyl 4-(4-methoxypiperidin-1-yl)-2-(propylamino)butanoate
CID 63029608
methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylpropanoate
CID 65320590
methyl 4-(4,4-dimethylpiperidin-1-yl)-2-(propylamino)butanoate
CID 55145293
methyl 4-(3-methoxypyrrolidin-1-yl)-2-(propylamino)butanoate
CID 103537953
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-amine
CID 102726915
N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]propan-1-amine
CID 61387310

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(propylamino)butanoate?
The IUPAC name of methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(propylamino)butanoate (CID 63054403) is methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(propylamino)butanoate.
What is the SMILES notation for methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(propylamino)butanoate?
The canonical SMILES for methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(propylamino)butanoate is CCCNC(CCN1CCCC2CCCCC21)C(=O)OC.
What is the InChIKey of methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(propylamino)butanoate?
The InChIKey is FTKKRBGKERKTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-3-11-18-15(17(20)21-2)10-13-19-12-6-8-14-7-4-5-9-16(14)19/h14-16,18H,3-13H2,1-2H3.
What are the key properties of methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(propylamino)butanoate?
methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(propylamino)butanoate has a molecular weight of 296.45 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(propylamino)butanoate is sourced from PubChem (CID 63054403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).