7-ethoxy-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C23H26N4O2 — CID 86869231

IUPAC7-ethoxy-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCOc1ccc2c(c1)CN(C(=O)NCc1cccc(Cn3cccn3)c1)CC2
InChIInChI=1S/C23H26N4O2/c1-2-29-22-8-7-20-9-12-26(17-21(20)14-22)23(28)24-15-18-5-3-6-19(13-18)16-27-11-4-10-25-27/h3-8,10-11,13-14H,2,9,12,15-17H2,1H3,(H,24,28)
InChIKeyNSXOQBTVEAOMCJ-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.60
Rot. Bonds6

About 7-ethoxy-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

7-ethoxy-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 86869231) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 7-ethoxy-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name7-ethoxy-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID86869231
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name7-ethoxy-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCOc1ccc2c(c1)CN(C(=O)NCc1cccc(Cn3cccn3)c1)CC2
InChIInChI=1S/C23H26N4O2/c1-2-29-22-8-7-20-9-12-26(17-21(20)14-22)23(28)24-15-18-5-3-6-19(13-18)16-27-11-4-10-25-27/h3-8,10-11,13-14H,2,9,12,15-17H2,1H3,(H,24,28)
InChIKeyNSXOQBTVEAOMCJ-UHFFFAOYSA-N
XLogP3.60
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-ethoxy-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869222
7-ethoxy-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869103
2-(4-propoxyphenoxy)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 60552181
2-(2,4-dimethoxyphenyl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 60547492
7-ethoxy-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869738
N-[3-(difluoromethoxy)phenyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869916
7-ethoxy-N-(3-ethynylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869854
2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166403837
N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43917863
N-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 49262790
N-(3,4-dimethylphenyl)-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869733
N-(3-chloro-2-methoxyphenyl)-7-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86870043

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 7-ethoxy-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 86869231) is 7-ethoxy-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 7-ethoxy-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 7-ethoxy-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCOc1ccc2c(c1)CN(C(=O)NCc1cccc(Cn3cccn3)c1)CC2.
What is the InChIKey of 7-ethoxy-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is NSXOQBTVEAOMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-2-29-22-8-7-20-9-12-26(17-21(20)14-22)23(28)24-15-18-5-3-6-19(13-18)16-27-11-4-10-25-27/h3-8,10-11,13-14H,2,9,12,15-17H2,1H3,(H,24,28).
What are the key properties of 7-ethoxy-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
7-ethoxy-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 390.49 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 86869231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).