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

C23H32N4O4 — CID 11270312

IUPAC(2S)-1-[2-amino-4-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
SMILESCOc1cc2c(cc1OC)C(C(C)C)N(C(=O)CC(N)C(=O)N1CCC[C@H]1C#N)CC2
InChIInChI=1S/C23H32N4O4/c1-14(2)22-17-11-20(31-4)19(30-3)10-15(17)7-9-27(22)21(28)12-18(25)23(29)26-8-5-6-16(26)13-24/h10-11,14,16,18,22H,5-9,12,25H2,1-4H3/t16-,18?,22?/m0/s1
InChIKeySZJRQDUCFNDXRI-GENZYMQKSA-N
MW428.53 g/mol
LogP2.02
Rot. Bonds6

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

(2S)-1-[2-amino-4-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile (PubChem CID 11270312) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is (2S)-1-[2-amino-4-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-amino-4-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
PubChem CID11270312
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name(2S)-1-[2-amino-4-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
SMILESCOc1cc2c(cc1OC)C(C(C)C)N(C(=O)CC(N)C(=O)N1CCC[C@H]1C#N)CC2
InChIInChI=1S/C23H32N4O4/c1-14(2)22-17-11-20(31-4)19(30-3)10-15(17)7-9-27(22)21(28)12-18(25)23(29)26-8-5-6-16(26)13-24/h10-11,14,16,18,22H,5-9,12,25H2,1-4H3/t16-,18?,22?/m0/s1
InChIKeySZJRQDUCFNDXRI-GENZYMQKSA-N
XLogP2.02
TPSA108.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[2-amino-4-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 11236898
3-amino-1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 143572515
(3R)-1-[(1S)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one
CID 92756844
1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylbutan-1-one
CID 46095774
1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone
CID 110628321
(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 72697063
6,7-dimethoxy-N-(2-methoxyethyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110307986
[(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methoxyphenyl)methanone
CID 92760405
6,7-dimethoxy-N-phenyl-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110289330
(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluorophenyl)methanone
CID 110289323
methyl 2-[2-(2-amino-3-methoxypropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 120984783
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 24685631

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-amino-4-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-amino-4-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile (CID 11270312) is (2S)-1-[2-amino-4-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-amino-4-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-amino-4-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile is COc1cc2c(cc1OC)C(C(C)C)N(C(=O)CC(N)C(=O)N1CCC[C@H]1C#N)CC2.
What is the InChIKey of (2S)-1-[2-amino-4-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is SZJRQDUCFNDXRI-GENZYMQKSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-14(2)22-17-11-20(31-4)19(30-3)10-15(17)7-9-27(22)21(28)12-18(25)23(29)26-8-5-6-16(26)13-24/h10-11,14,16,18,22H,5-9,12,25H2,1-4H3/t16-,18?,22?/m0/s1.
What are the key properties of (2S)-1-[2-amino-4-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-amino-4-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 428.53 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-amino-4-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11270312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).