methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C22H26N2O5 — CID 121034857

IUPACmethyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOc1ccc(C(=O)Nc2ccc3c(c2)CN(C(=O)OC)CC3)cc1OCC
InChIInChI=1S/C22H26N2O5/c1-4-28-19-9-7-16(13-20(19)29-5-2)21(25)23-18-8-6-15-10-11-24(22(26)27-3)14-17(15)12-18/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,23,25)
InChIKeyPXIWHRMFKDDGCF-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.86
Rot. Bonds6

About methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121034857) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID121034857
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namemethyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOc1ccc(C(=O)Nc2ccc3c(c2)CN(C(=O)OC)CC3)cc1OCC
InChIInChI=1S/C22H26N2O5/c1-4-28-19-9-7-16(13-20(19)29-5-2)21(25)23-18-8-6-15-10-11-24(22(26)27-3)14-17(15)12-18/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,23,25)
InChIKeyPXIWHRMFKDDGCF-UHFFFAOYSA-N
XLogP3.86
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide
CID 16943640
methyl 7-[(4-nitrobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034798
methyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034779
3,4-diethoxy-N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930290
methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034747
3,4-dimethoxy-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943152
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-ethoxybenzamide
CID 16943535
4-ethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597840
methyl 7-[(4-butoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034921
N-(2,3-dihydro-1H-indol-5-yl)-3,4-diethoxybenzamide
CID 119473764
methyl 7-[[2-(4-methylphenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034796
methyl 7-[(2-phenoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034862

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121034857) is methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOc1ccc(C(=O)Nc2ccc3c(c2)CN(C(=O)OC)CC3)cc1OCC.
What is the InChIKey of methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PXIWHRMFKDDGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-4-28-19-9-7-16(13-20(19)29-5-2)21(25)23-18-8-6-15-10-11-24(22(26)27-3)14-17(15)12-18/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,23,25).
What are the key properties of methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(3,4-diethoxybenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121034857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).