(2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile

C20H26N4O4 — CID 24794725

IUPAC(2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
SMILESCOc1cc2c(cc1OC)CN(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2
InChIInChI=1S/C20H26N4O4/c1-27-17-8-13-5-7-23(12-14(13)9-18(17)28-2)19(25)10-16(22)20(26)24-6-3-4-15(24)11-21/h8-9,15-16H,3-7,10,12,22H2,1-2H3/t15-,16-/m0/s1
InChIKeyIXTYKLRDJPLWOX-HOTGVXAUSA-N
MW386.45 g/mol
LogP0.82
Rot. Bonds5

About (2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile (PubChem CID 24794725) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
PubChem CID24794725
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name(2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
SMILESCOc1cc2c(cc1OC)CN(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2
InChIInChI=1S/C20H26N4O4/c1-27-17-8-13-5-7-23(12-14(13)9-18(17)28-2)19(25)10-16(22)20(26)24-6-3-4-15(24)11-21/h8-9,15-16H,3-7,10,12,22H2,1-2H3/t15-,16-/m0/s1
InChIKeyIXTYKLRDJPLWOX-HOTGVXAUSA-N
XLogP0.82
TPSA108.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Carmegliptin
CID 11417567
(S)-2-Amino-4-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-YL)-1-(isoindolin-2-YL)butane-1,4-dione
CID 23646033
N-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 5302342
(2S)-1-(2-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]amino}acetyl)pyrrolidine-2-carbonitrile
CID 11689866
N-(cyclohexylcarbamoyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 2088214
1-Cyclohexyl-3-((3,4-dimethoxyphenethyl)amino)pyrrolidine-2,5-dione
CID 2972070
2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3407137
1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)-4-methylpyrrolidin-2-one
CID 11164254
1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)-4-methylpiperidin-2-one
CID 11211023
(R)-1-((2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-3-yl)-4-(fluoromethyl)pyrrolidin-2-one
CID 11211119
(R)-1-((2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-3-yl)-4-methylpyrrolidin-2-one
CID 11222126
1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)piperidin-2-one
CID 11233695

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile (CID 24794725) is (2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile is COc1cc2c(cc1OC)CN(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2.
What is the InChIKey of (2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is IXTYKLRDJPLWOX-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-27-17-8-13-5-7-23(12-14(13)9-18(17)28-2)19(25)10-16(22)20(26)24-6-3-4-15(24)11-21/h8-9,15-16H,3-7,10,12,22H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 386.45 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 24794725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).