methyl 2-cyclopentyl-3,4-dihydro-1H-isoquinoline-6-carboxylate

C16H21NO2 — CID 82582498

IUPACmethyl 2-cyclopentyl-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(C1CCCC1)C2
InChIInChI=1S/C16H21NO2/c1-19-16(18)13-6-7-14-11-17(9-8-12(14)10-13)15-4-2-3-5-15/h6-7,10,15H,2-5,8-9,11H2,1H3
InChIKeyXLAUXQRQVDPOSL-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.77
Rot. Bonds2

About methyl 2-cyclopentyl-3,4-dihydro-1H-isoquinoline-6-carboxylate

methyl 2-cyclopentyl-3,4-dihydro-1H-isoquinoline-6-carboxylate (PubChem CID 82582498) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl 2-cyclopentyl-3,4-dihydro-1H-isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyclopentyl-3,4-dihydro-1H-isoquinoline-6-carboxylate
PubChem CID82582498
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namemethyl 2-cyclopentyl-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(C1CCCC1)C2
InChIInChI=1S/C16H21NO2/c1-19-16(18)13-6-7-14-11-17(9-8-12(14)10-13)15-4-2-3-5-15/h6-7,10,15H,2-5,8-9,11H2,1H3
InChIKeyXLAUXQRQVDPOSL-UHFFFAOYSA-N
XLogP2.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
methyl 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]benzoate
CID 45227471
methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58147386
methyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582500
methyl (6R)-1'-cyclobutyl-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxylate
CID 140747828
methyl 1'-cyclobutyl-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxylate
CID 122616255
methyl 1-(cyclohexanecarbonyl)-2,3-dihydroindole-5-carboxylate
CID 86917335
6-bromo-2-cyclobutyl-3,4-dihydro-1H-isoquinoline
CID 84711609
methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate
CID 121153702
2-piperidin-4-yl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 82582144
(7-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
CID 156679995

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopentyl-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The IUPAC name of methyl 2-cyclopentyl-3,4-dihydro-1H-isoquinoline-6-carboxylate (CID 82582498) is methyl 2-cyclopentyl-3,4-dihydro-1H-isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 2-cyclopentyl-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The canonical SMILES for methyl 2-cyclopentyl-3,4-dihydro-1H-isoquinoline-6-carboxylate is COC(=O)c1ccc2c(c1)CCN(C1CCCC1)C2.
What is the InChIKey of methyl 2-cyclopentyl-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The InChIKey is XLAUXQRQVDPOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-19-16(18)13-6-7-14-11-17(9-8-12(14)10-13)15-4-2-3-5-15/h6-7,10,15H,2-5,8-9,11H2,1H3.
What are the key properties of methyl 2-cyclopentyl-3,4-dihydro-1H-isoquinoline-6-carboxylate?
methyl 2-cyclopentyl-3,4-dihydro-1H-isoquinoline-6-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopentyl-3,4-dihydro-1H-isoquinoline-6-carboxylate is sourced from PubChem (CID 82582498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).