2-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H29N3O4S — CID 55387385

IUPAC2-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)C1Cc2ccccc2CN1CC(=O)N(C1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H29N3O4S/c22-21(26)19-11-15-5-1-2-6-16(15)12-23(19)13-20(25)24(17-7-3-4-8-17)18-9-10-29(27,28)14-18/h1-2,5-6,17-19H,3-4,7-14H2,(H2,22,26)
InChIKeyUSQONVKQZAXQNG-UHFFFAOYSA-N
MW419.55 g/mol
LogP0.86
Rot. Bonds5

About 2-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55387385) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55387385
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name2-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)C1Cc2ccccc2CN1CC(=O)N(C1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H29N3O4S/c22-21(26)19-11-15-5-1-2-6-16(15)12-23(19)13-20(25)24(17-7-3-4-8-17)18-9-10-29(27,28)14-18/h1-2,5-6,17-19H,3-4,7-14H2,(H2,22,26)
InChIKeyUSQONVKQZAXQNG-UHFFFAOYSA-N
XLogP0.86
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

2-(2-chloro-6-oxo-1-pyridinyl)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 75426289
2-[(2S)-2-benzylpyrrolidin-1-yl]-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 32663956
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 51727046
2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 98786584
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide
CID 86953436
N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(triazol-1-yl)acetamide
CID 164640200
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7702610
N-cyclopentyl-2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 31320614
2-(4-benzhydrylpiperazin-1-yl)-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30633733
N-cyclopropyl-2-(1,3-dioxoisoindol-2-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7697526
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 36545692
2-(4-chlorophenyl)sulfanyl-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 55390046

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55387385) is 2-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)C1Cc2ccccc2CN1CC(=O)N(C1CCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is USQONVKQZAXQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c22-21(26)19-11-15-5-1-2-6-16(15)12-23(19)13-20(25)24(17-7-3-4-8-17)18-9-10-29(27,28)14-18/h1-2,5-6,17-19H,3-4,7-14H2,(H2,22,26).
What are the key properties of 2-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55387385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).