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

C27H32N4O4 — CID 11236898

IUPAC(2S)-1-[2-amino-4-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
SMILESCOc1cc2c(cc1OC)C(Cc1ccccc1)N(C(=O)CC(N)C(=O)N1CCC[C@H]1C#N)CC2
InChIInChI=1S/C27H32N4O4/c1-34-24-14-19-10-12-31(26(32)16-22(29)27(33)30-11-6-9-20(30)17-28)23(21(19)15-25(24)35-2)13-18-7-4-3-5-8-18/h3-5,7-8,14-15,20,22-23H,6,9-13,16,29H2,1-2H3/t20-,22?,23?/m0/s1
InChIKeyQLNACVPURHNJCY-RBKXMNCYSA-N
MW476.58 g/mol
LogP2.60
Rot. Bonds7

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

(2S)-1-[2-amino-4-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile (PubChem CID 11236898) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is (2S)-1-[2-amino-4-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-amino-4-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
PubChem CID11236898
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name(2S)-1-[2-amino-4-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
SMILESCOc1cc2c(cc1OC)C(Cc1ccccc1)N(C(=O)CC(N)C(=O)N1CCC[C@H]1C#N)CC2
InChIInChI=1S/C27H32N4O4/c1-34-24-14-19-10-12-31(26(32)16-22(29)27(33)30-11-6-9-20(30)17-28)23(21(19)15-25(24)35-2)13-18-7-4-3-5-8-18/h3-5,7-8,14-15,20,22-23H,6,9-13,16,29H2,1-2H3/t20-,22?,23?/m0/s1
InChIKeyQLNACVPURHNJCY-RBKXMNCYSA-N
XLogP2.60
TPSA108.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
4-[6,7-dimethoxy-1-[(4-phenylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
CID 24762885
(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 72697063
(1S)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 736117
1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
CID 41048816
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
ethyl (1R)-6-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 9498962
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791544
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;oxalic acid
CID 68782866
benzyl 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
CID 68720326
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085
2-[2-(2-cycloheptylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538401

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-amino-4-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-amino-4-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile (CID 11236898) is (2S)-1-[2-amino-4-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-amino-4-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-amino-4-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile is COc1cc2c(cc1OC)C(Cc1ccccc1)N(C(=O)CC(N)C(=O)N1CCC[C@H]1C#N)CC2.
What is the InChIKey of (2S)-1-[2-amino-4-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is QLNACVPURHNJCY-RBKXMNCYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-34-24-14-19-10-12-31(26(32)16-22(29)27(33)30-11-6-9-20(30)17-28)23(21(19)15-25(24)35-2)13-18-7-4-3-5-8-18/h3-5,7-8,14-15,20,22-23H,6,9-13,16,29H2,1-2H3/t20-,22?,23?/m0/s1.
What are the key properties of (2S)-1-[2-amino-4-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-amino-4-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 476.58 g/mol, XLogP of 2.60, 7 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-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11236898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).