1-cyclopentyl-5-oxo-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]pyrrolidine-3-carboxamide

C21H30N3O2+ — CID 3440610

IUPAC1-cyclopentyl-5-oxo-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]pyrrolidine-3-carboxamide
SMILESO=C(NCC[NH+]1CCc2ccccc2C1)C1CC(=O)N(C2CCCC2)C1
InChIInChI=1S/C21H29N3O2/c25-20-13-18(15-24(20)19-7-3-4-8-19)21(26)22-10-12-23-11-9-16-5-1-2-6-17(16)14-23/h1-2,5-6,18-19H,3-4,7-15H2,(H,22,26)/p+1
InChIKeyPONUMWZQSDCKKP-UHFFFAOYSA-O
MW356.49 g/mol
LogP0.53
Rot. Bonds5

About 1-cyclopentyl-5-oxo-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]pyrrolidine-3-carboxamide

1-cyclopentyl-5-oxo-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]pyrrolidine-3-carboxamide (PubChem CID 3440610) has the molecular formula C21H30N3O2+ and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-cyclopentyl-5-oxo-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-cyclopentyl-5-oxo-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]pyrrolidine-3-carboxamide
PubChem CID3440610
Molecular FormulaC21H30N3O2+
Molecular Weight356.49 g/mol
Exact Mass356.23
IUPAC Name1-cyclopentyl-5-oxo-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]pyrrolidine-3-carboxamide
SMILESO=C(NCC[NH+]1CCc2ccccc2C1)C1CC(=O)N(C2CCCC2)C1
InChIInChI=1S/C21H29N3O2/c25-20-13-18(15-24(20)19-7-3-4-8-19)21(26)22-10-12-23-11-9-16-5-1-2-6-17(16)14-23/h1-2,5-6,18-19H,3-4,7-15H2,(H,22,26)/p+1
InChIKeyPONUMWZQSDCKKP-UHFFFAOYSA-O
XLogP0.53
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclopentyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 86929747
N-(2-benzamidoethyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 46539812
1-cyclopentyl-N-[2-(2-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42916466
(3S)-1-cyclopentyl-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide
CID 94181168
N-benzyl-1-cyclobutyl-5-oxopyrrolidine-3-carboxamide
CID 110687464
(3R)-1-cyclopentyl-N-[3-(2-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 97147855
(3S)-N-[(2-chlorophenyl)methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 9364760
(3S)-N-butyl-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 7030805
N-(3-chloropropyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 17081353
(3R)-N-[3-(4-chlorophenyl)propyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 97113539
(3R)-1-cyclopentyl-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 95283558
1-cyclopentyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 3239285

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-5-oxo-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-cyclopentyl-5-oxo-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]pyrrolidine-3-carboxamide (CID 3440610) is 1-cyclopentyl-5-oxo-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-cyclopentyl-5-oxo-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-cyclopentyl-5-oxo-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]pyrrolidine-3-carboxamide is O=C(NCC[NH+]1CCc2ccccc2C1)C1CC(=O)N(C2CCCC2)C1.
What is the InChIKey of 1-cyclopentyl-5-oxo-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is PONUMWZQSDCKKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N3O2/c25-20-13-18(15-24(20)19-7-3-4-8-19)21(26)22-10-12-23-11-9-16-5-1-2-6-17(16)14-23/h1-2,5-6,18-19H,3-4,7-15H2,(H,22,26)/p+1.
What are the key properties of 1-cyclopentyl-5-oxo-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]pyrrolidine-3-carboxamide?
1-cyclopentyl-5-oxo-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 356.49 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-5-oxo-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 3440610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).