methyl (3S)-2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

C19H26N3O4+ — CID 8758307

IUPACmethyl (3S)-2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2C[NH+]1CC(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C19H25N3O4/c1-26-18(24)16-10-13-6-2-3-7-14(13)11-22(16)12-17(23)21-19(25)20-15-8-4-5-9-15/h2-3,6-7,15-16H,4-5,8-12H2,1H3,(H2,20,21,23,25)/p+1/t16-/m0/s1
InChIKeyQXEWSVXHCIVOPJ-INIZCTEOSA-O
MW360.43 g/mol
LogP-0.06
Rot. Bonds4

About methyl (3S)-2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

methyl (3S)-2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (PubChem CID 8758307) has the molecular formula C19H26N3O4+ and a molecular weight of 360.43 g/mol. Its IUPAC name is methyl (3S)-2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
PubChem CID8758307
Molecular FormulaC19H26N3O4+
Molecular Weight360.43 g/mol
Exact Mass360.19
IUPAC Namemethyl (3S)-2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2C[NH+]1CC(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C19H25N3O4/c1-26-18(24)16-10-13-6-2-3-7-14(13)11-22(16)12-17(23)21-19(25)20-15-8-4-5-9-15/h2-3,6-7,15-16H,4-5,8-12H2,1H3,(H2,20,21,23,25)/p+1/t16-/m0/s1
InChIKeyQXEWSVXHCIVOPJ-INIZCTEOSA-O
XLogP-0.06
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate with MolForge

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Related Compounds

methyl (3S)-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8693882
methyl (3R)-2-[2-(4-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758527
methyl (3R)-2-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8693738
methyl (3S)-2-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758657
methyl (3S)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758573
N-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897089
methyl (3S)-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8693676
1-cyclobutyl-3-(2,3-dihydro-1H-inden-2-yl)urea
CID 104694678
N-(cyclopentylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8896823
2-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55381652
N-(cyclopentylcarbamoyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 9000241
1-cyclohexyl-3-(1,2,3,4-tetrahydronaphthalen-2-yl)urea
CID 115573941

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The IUPAC name of methyl (3S)-2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (CID 8758307) is methyl (3S)-2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The canonical SMILES for methyl (3S)-2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is COC(=O)[C@@H]1Cc2ccccc2C[NH+]1CC(=O)NC(=O)NC1CCCC1.
What is the InChIKey of methyl (3S)-2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The InChIKey is QXEWSVXHCIVOPJ-INIZCTEOSA-O. The full InChI is InChI=1S/C19H25N3O4/c1-26-18(24)16-10-13-6-2-3-7-14(13)11-22(16)12-17(23)21-19(25)20-15-8-4-5-9-15/h2-3,6-7,15-16H,4-5,8-12H2,1H3,(H2,20,21,23,25)/p+1/t16-/m0/s1.
What are the key properties of methyl (3S)-2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
methyl (3S)-2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate has a molecular weight of 360.43 g/mol, XLogP of -0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is sourced from PubChem (CID 8758307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).