1-benzyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrazole-4-carboxamide

C24H28N4O3 — CID 87008701

IUPAC1-benzyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrazole-4-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCNC(=O)c1cnn(Cc3ccccc3)c1)CC2
InChIInChI=1S/C24H28N4O3/c1-30-22-12-19-8-10-27(16-20(19)13-23(22)31-2)11-9-25-24(29)21-14-26-28(17-21)15-18-6-4-3-5-7-18/h3-7,12-14,17H,8-11,15-16H2,1-2H3,(H,25,29)
InChIKeyYVJRQADFQNKHMF-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.74
Rot. Bonds8

About 1-benzyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrazole-4-carboxamide

1-benzyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrazole-4-carboxamide (PubChem CID 87008701) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-benzyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrazole-4-carboxamide
PubChem CID87008701
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name1-benzyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrazole-4-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCNC(=O)c1cnn(Cc3ccccc3)c1)CC2
InChIInChI=1S/C24H28N4O3/c1-30-22-12-19-8-10-27(16-20(19)13-23(22)31-2)11-9-25-24(29)21-14-26-28(17-21)15-18-6-4-3-5-7-18/h3-7,12-14,17H,8-11,15-16H2,1-2H3,(H,25,29)
InChIKeyYVJRQADFQNKHMF-UHFFFAOYSA-N
XLogP2.74
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-N-(2-methoxyethyl)pyrazole-4-carboxamide
CID 27659405
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide
CID 87040971
N-benzyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4905131
N-[3-(4-benzylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 52656160
(1-benzylpyrazol-4-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9474985
N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 39302351
2-(5-chloro-2-methoxyphenyl)-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 87008728
1-benzyl-N-(5-chloro-2-methoxyphenyl)pyrazole-4-carboxamide
CID 29202321
2-benzyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol
CID 24953254
2-benzyl-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 25071224
1-benzyl-N-(4-fluoro-2-methoxyphenyl)pyrazole-4-carboxamide
CID 32610344
1-benzyl-N-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxamide
CID 86996428

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrazole-4-carboxamide (CID 87008701) is 1-benzyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrazole-4-carboxamide is COc1cc2c(cc1OC)CN(CCNC(=O)c1cnn(Cc3ccccc3)c1)CC2.
What is the InChIKey of 1-benzyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrazole-4-carboxamide?
The InChIKey is YVJRQADFQNKHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-30-22-12-19-8-10-27(16-20(19)13-23(22)31-2)11-9-25-24(29)21-14-26-28(17-21)15-18-6-4-3-5-7-18/h3-7,12-14,17H,8-11,15-16H2,1-2H3,(H,25,29).
What are the key properties of 1-benzyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrazole-4-carboxamide?
1-benzyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrazole-4-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 87008701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).