N-benzyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide

C23H26N2O4 — CID 108974778

IUPACN-benzyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C1(C(=O)NCc3ccccc3)CC1)CC2
InChIInChI=1S/C23H26N2O4/c1-28-19-12-17-8-11-25(15-18(17)13-20(19)29-2)22(27)23(9-10-23)21(26)24-14-16-6-4-3-5-7-16/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,24,26)
InChIKeyZFWWNPZQOXHUCC-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.69
Rot. Bonds6

About N-benzyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide

N-benzyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide (PubChem CID 108974778) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is N-benzyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
PubChem CID108974778
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC NameN-benzyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C1(C(=O)NCc3ccccc3)CC1)CC2
InChIInChI=1S/C23H26N2O4/c1-28-19-12-17-8-11-25(15-18(17)13-20(19)29-2)22(27)23(9-10-23)21(26)24-14-16-6-4-3-5-7-16/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,24,26)
InChIKeyZFWWNPZQOXHUCC-UHFFFAOYSA-N
XLogP2.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4905131
6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 35689824
N-benzyl-1-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108971956
6,7-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60580851
1-N-benzyl-1-N'-(3,4-dimethoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108974842
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide
CID 108977289
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 22599915
6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268577
6,7-dimethoxy-N'-methyl-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269605
6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 146564820

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide?
The IUPAC name of N-benzyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide (CID 108974778) is N-benzyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-benzyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-benzyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide is COc1cc2c(cc1OC)CN(C(=O)C1(C(=O)NCc3ccccc3)CC1)CC2.
What is the InChIKey of N-benzyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide?
The InChIKey is ZFWWNPZQOXHUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-28-19-12-17-8-11-25(15-18(17)13-20(19)29-2)22(27)23(9-10-23)21(26)24-14-16-6-4-3-5-7-16/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,24,26).
What are the key properties of N-benzyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide?
N-benzyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide has a molecular weight of 394.47 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 108974778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).