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

C27H30N2O3 — CID 87976529

IUPAC(2S)-2-[benzyl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)amino]-3-phenylpropanal
SMILESCOc1cc2c(cc1OC)CN(N(Cc1ccccc1)[C@H](C=O)Cc1ccccc1)CC2
InChIInChI=1S/C27H30N2O3/c1-31-26-16-23-13-14-28(19-24(23)17-27(26)32-2)29(18-22-11-7-4-8-12-22)25(20-30)15-21-9-5-3-6-10-21/h3-12,16-17,20,25H,13-15,18-19H2,1-2H3/t25-/m0/s1
InChIKeyGQJJIQVUZQVDKV-VWLOTQADSA-N
MW430.55 g/mol
LogP4.29
Rot. Bonds9

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

(2S)-2-[benzyl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)amino]-3-phenylpropanal (PubChem CID 87976529) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is (2S)-2-[benzyl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)amino]-3-phenylpropanal.

Molecular Properties

Compound Name(2S)-2-[benzyl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)amino]-3-phenylpropanal
PubChem CID87976529
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name(2S)-2-[benzyl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)amino]-3-phenylpropanal
SMILESCOc1cc2c(cc1OC)CN(N(Cc1ccccc1)[C@H](C=O)Cc1ccccc1)CC2
InChIInChI=1S/C27H30N2O3/c1-31-26-16-23-13-14-28(19-24(23)17-27(26)32-2)29(18-22-11-7-4-8-12-22)25(20-30)15-21-9-5-3-6-10-21/h3-12,16-17,20,25H,13-15,18-19H2,1-2H3/t25-/m0/s1
InChIKeyGQJJIQVUZQVDKV-VWLOTQADSA-N
XLogP4.29
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 22599915
N-benzyl-4,6-bis(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-1,3,5-triazin-2-amine
CID 19436853
N-benzyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethylpropanamide
CID 109022905
N-[1-(cyclopropylamino)-1-oxo-3-phenylpropan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 73256951
N-benzyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-3-oxopropanamide
CID 108947316
7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde
CID 15496948
2-benzyl-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 25071224
tert-butyl N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoperoxoate
CID 87975131
benzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146564812
N-[1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-phenylbutan-2-yl]-N-hydroxyformamide
CID 16659953
N-benzyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4905131
N-[(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
CID 29147511

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)amino]-3-phenylpropanal?
The IUPAC name of (2S)-2-[benzyl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)amino]-3-phenylpropanal (CID 87976529) is (2S)-2-[benzyl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)amino]-3-phenylpropanal.
What is the SMILES notation for (2S)-2-[benzyl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)amino]-3-phenylpropanal?
The canonical SMILES for (2S)-2-[benzyl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)amino]-3-phenylpropanal is COc1cc2c(cc1OC)CN(N(Cc1ccccc1)[C@H](C=O)Cc1ccccc1)CC2.
What is the InChIKey of (2S)-2-[benzyl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)amino]-3-phenylpropanal?
The InChIKey is GQJJIQVUZQVDKV-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-31-26-16-23-13-14-28(19-24(23)17-27(26)32-2)29(18-22-11-7-4-8-12-22)25(20-30)15-21-9-5-3-6-10-21/h3-12,16-17,20,25H,13-15,18-19H2,1-2H3/t25-/m0/s1.
What are the key properties of (2S)-2-[benzyl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)amino]-3-phenylpropanal?
(2S)-2-[benzyl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)amino]-3-phenylpropanal has a molecular weight of 430.55 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)amino]-3-phenylpropanal is sourced from PubChem (CID 87976529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).