N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide

C20H26N4O4S — CID 71030947

IUPACN-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide
SMILESCc1cncc2cccc(S(=O)(=O)N3CC[C@@H](NC(=O)CN4CCOCC4)C3)c12
InChIInChI=1S/C20H26N4O4S/c1-15-11-21-12-16-3-2-4-18(20(15)16)29(26,27)24-6-5-17(13-24)22-19(25)14-23-7-9-28-10-8-23/h2-4,11-12,17H,5-10,13-14H2,1H3,(H,22,25)/t17-/m1/s1
InChIKeyBKILOHCWVCFPLN-QGZVFWFLSA-N
MW418.52 g/mol
LogP0.75
Rot. Bonds5

About N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide

N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide (PubChem CID 71030947) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide
PubChem CID71030947
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC NameN-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide
SMILESCc1cncc2cccc(S(=O)(=O)N3CC[C@@H](NC(=O)CN4CCOCC4)C3)c12
InChIInChI=1S/C20H26N4O4S/c1-15-11-21-12-16-3-2-4-18(20(15)16)29(26,27)24-6-5-17(13-24)22-19(25)14-23-7-9-28-10-8-23/h2-4,11-12,17H,5-10,13-14H2,1H3,(H,22,25)/t17-/m1/s1
InChIKeyBKILOHCWVCFPLN-QGZVFWFLSA-N
XLogP0.75
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67245848
tert-butyl N-[2-[[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 67243828
tert-butyl N-[2-[[1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 67243830
(3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine;dihydrochloride
CID 67524094
bis((3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine);hydrochloride
CID 172708331
1-(4-bromoisoquinolin-5-yl)sulfonyl-N-(oxan-4-yl)pyrrolidin-3-amine
CID 67244636
tert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67242852
(3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-(oxolan-3-yl)pyrrolidin-3-amine
CID 67243683
benzyl 6-(4-methylisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxylate
CID 126511209
N-cyclopentyl-2-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]acetamide
CID 46444315
4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride
CID 22121915
ethyl 3-(4-methylisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 22121928

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide (CID 71030947) is N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide is Cc1cncc2cccc(S(=O)(=O)N3CC[C@@H](NC(=O)CN4CCOCC4)C3)c12.
What is the InChIKey of N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide?
The InChIKey is BKILOHCWVCFPLN-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-15-11-21-12-16-3-2-4-18(20(15)16)29(26,27)24-6-5-17(13-24)22-19(25)14-23-7-9-28-10-8-23/h2-4,11-12,17H,5-10,13-14H2,1H3,(H,22,25)/t17-/m1/s1.
What are the key properties of N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide?
N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide has a molecular weight of 418.52 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 71030947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).