N-(2-cyanoethyl)-N-methyl-2-[(3R)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C20H26N4O2 — CID 51952764

IUPACN-(2-cyanoethyl)-N-methyl-2-[(3R)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCN(CCC#N)C(=O)CN1Cc2ccccc2C[C@@H]1C(=O)N1CCCC1
InChIInChI=1S/C20H26N4O2/c1-22(10-6-9-21)19(25)15-24-14-17-8-3-2-7-16(17)13-18(24)20(26)23-11-4-5-12-23/h2-3,7-8,18H,4-6,10-15H2,1H3/t18-/m1/s1
InChIKeyCEEHVAYEZCUXHP-GOSISDBHSA-N
MW354.45 g/mol
LogP1.41
Rot. Bonds5

About N-(2-cyanoethyl)-N-methyl-2-[(3R)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-(2-cyanoethyl)-N-methyl-2-[(3R)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 51952764) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-2-[(3R)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-2-[(3R)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID51952764
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC NameN-(2-cyanoethyl)-N-methyl-2-[(3R)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCN(CCC#N)C(=O)CN1Cc2ccccc2C[C@@H]1C(=O)N1CCCC1
InChIInChI=1S/C20H26N4O2/c1-22(10-6-9-21)19(25)15-24-14-17-8-3-2-7-16(17)13-18(24)20(26)23-11-4-5-12-23/h2-3,7-8,18H,4-6,10-15H2,1H3/t18-/m1/s1
InChIKeyCEEHVAYEZCUXHP-GOSISDBHSA-N
XLogP1.41
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Praziquantel
CID 4891
Arpraziquantel
CID 445900
Epsiprantel
CID 72026
(2S)-1-(2-{[2-methyl-4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butan-2-yl]amino}acetyl)pyrrolidine-2-carbonitrile
CID 11581458
(2S)-1-(2-{[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]amino}acetyl)pyrrolidine-2-carbonitrile
CID 11717090
(2S)-1-[(2S)-2-amino-4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butanoyl]pyrrolidine-2-carbonitrile
CID 23646025
(S)-N-tert-butyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CID 688344
Praziquantel, (S)-
CID 1917817
2-[3-[2-[2-Cyano-(S)-pyrrolidin-1-yl]-2-oxoethylamino]-4-methyl-1-oxopentyl]-1,2,3,4-tetrahydroisoquinoline
CID 11494684
(2S)-1-(2-{[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butyl]amino}acetyl)pyrrolidine-2-carbonitrile
CID 11515912
(2S)-1-(2-{[4-(6,8-difluoro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino}acetyl)pyrrolidine-2-carbonitrile
CID 11538673
(2S)-1-(2-{[4-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-methyl-4-oxobutan-2-yl]amino}acetyl)pyrrolidine-2-carbonitrile
CID 11545508

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-2-[(3R)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-2-[(3R)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 51952764) is N-(2-cyanoethyl)-N-methyl-2-[(3R)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-2-[(3R)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-2-[(3R)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is CN(CCC#N)C(=O)CN1Cc2ccccc2C[C@@H]1C(=O)N1CCCC1.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-2-[(3R)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is CEEHVAYEZCUXHP-GOSISDBHSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-22(10-6-9-21)19(25)15-24-14-17-8-3-2-7-16(17)13-18(24)20(26)23-11-4-5-12-23/h2-3,7-8,18H,4-6,10-15H2,1H3/t18-/m1/s1.
What are the key properties of N-(2-cyanoethyl)-N-methyl-2-[(3R)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-(2-cyanoethyl)-N-methyl-2-[(3R)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 354.45 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-2-[(3R)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 51952764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).