heptyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C17H25NO2 — CID 104895708

IUPACheptyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCCCCCCCOC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C17H25NO2/c1-2-3-4-5-8-11-20-17(19)16-12-14-9-6-7-10-15(14)13-18-16/h6-7,9-10,16,18H,2-5,8,11-13H2,1H3/t16-/m0/s1
InChIKeyNVMYOCQCCVXOFO-INIZCTEOSA-N
MW275.39 g/mol
LogP3.21
Rot. Bonds7

About heptyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

heptyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (PubChem CID 104895708) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is heptyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameheptyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
PubChem CID104895708
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nameheptyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
SMILESCCCCCCCOC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C17H25NO2/c1-2-3-4-5-8-11-20-17(19)16-12-14-9-6-7-10-15(14)13-18-16/h6-7,9-10,16,18H,2-5,8,11-13H2,1H3/t16-/m0/s1
InChIKeyNVMYOCQCCVXOFO-INIZCTEOSA-N
XLogP3.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze heptyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate 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

octyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 63540314
decyl 2,3-dihydro-1H-indene-2-carboxylate
CID 122577594
2-[(2-methylpropan-2-yl)oxy]ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 115942211
2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 106448104
(3-methoxy-3-methylbutyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 106666099
N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24699121
N-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43711414
docosyl (2S)-4-oxoazetidine-2-carboxylate
CID 100921678
octacosyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 11599455
(4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895733
(2-fluorophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 63933032
oxan-4-ylmethyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 62382907

Frequently Asked Questions

What is the IUPAC name of heptyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of heptyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (CID 104895708) is heptyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for heptyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for heptyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is CCCCCCCOC(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of heptyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is NVMYOCQCCVXOFO-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25NO2/c1-2-3-4-5-8-11-20-17(19)16-12-14-9-6-7-10-15(14)13-18-16/h6-7,9-10,16,18H,2-5,8,11-13H2,1H3/t16-/m0/s1.
What are the key properties of heptyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate?
heptyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 275.39 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 104895708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).