methyl 2-benzyl-6-methyl-1-oxo-4-(2-phenylethoxy)isoquinoline-3-carboxylate

C27H25NO4 — CID 142908173

IUPACmethyl 2-benzyl-6-methyl-1-oxo-4-(2-phenylethoxy)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(OCCc2ccccc2)c2cc(C)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C27H25NO4/c1-19-13-14-22-23(17-19)25(32-16-15-20-9-5-3-6-10-20)24(27(30)31-2)28(26(22)29)18-21-11-7-4-8-12-21/h3-14,17H,15-16,18H2,1-2H3
InChIKeyYHGNSWYKFDHMKO-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.77
Rot. Bonds7

About methyl 2-benzyl-6-methyl-1-oxo-4-(2-phenylethoxy)isoquinoline-3-carboxylate

methyl 2-benzyl-6-methyl-1-oxo-4-(2-phenylethoxy)isoquinoline-3-carboxylate (PubChem CID 142908173) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is methyl 2-benzyl-6-methyl-1-oxo-4-(2-phenylethoxy)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-6-methyl-1-oxo-4-(2-phenylethoxy)isoquinoline-3-carboxylate
PubChem CID142908173
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Namemethyl 2-benzyl-6-methyl-1-oxo-4-(2-phenylethoxy)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(OCCc2ccccc2)c2cc(C)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C27H25NO4/c1-19-13-14-22-23(17-19)25(32-16-15-20-9-5-3-6-10-20)24(27(30)31-2)28(26(22)29)18-21-11-7-4-8-12-21/h3-14,17H,15-16,18H2,1-2H3
InChIKeyYHGNSWYKFDHMKO-UHFFFAOYSA-N
XLogP4.77
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-benzyl-2,9-dimethylphenanthridin-6-one
CID 86257513
methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate
CID 69156801
2-benzyl-4-butoxy-6,7-dichloro-1-oxoisoquinoline-3-carboxylic acid
CID 22176025
2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060606
3-benzyl-7-methyl-1H-quinazoline-2,4-dione
CID 117261590
3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 20755130
methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 69157131
4-[[6-(benzylamino)-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl]methyl]benzoic acid
CID 69155574
methyl 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 69155583
3-benzyl-6-methyl-2-sulfanylidene-1H-quinazolin-4-one;sulfur dioxide
CID 90764004
6-chloro-3-(hydroxymethyl)-2-methyl-4-(2-phenylethoxy)isoquinolin-1-one
CID 22175362
methyl 6-bromo-2-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 69155764

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-6-methyl-1-oxo-4-(2-phenylethoxy)isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-benzyl-6-methyl-1-oxo-4-(2-phenylethoxy)isoquinoline-3-carboxylate (CID 142908173) is methyl 2-benzyl-6-methyl-1-oxo-4-(2-phenylethoxy)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-benzyl-6-methyl-1-oxo-4-(2-phenylethoxy)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-benzyl-6-methyl-1-oxo-4-(2-phenylethoxy)isoquinoline-3-carboxylate is COC(=O)c1c(OCCc2ccccc2)c2cc(C)ccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-6-methyl-1-oxo-4-(2-phenylethoxy)isoquinoline-3-carboxylate?
The InChIKey is YHGNSWYKFDHMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-19-13-14-22-23(17-19)25(32-16-15-20-9-5-3-6-10-20)24(27(30)31-2)28(26(22)29)18-21-11-7-4-8-12-21/h3-14,17H,15-16,18H2,1-2H3.
What are the key properties of methyl 2-benzyl-6-methyl-1-oxo-4-(2-phenylethoxy)isoquinoline-3-carboxylate?
methyl 2-benzyl-6-methyl-1-oxo-4-(2-phenylethoxy)isoquinoline-3-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-6-methyl-1-oxo-4-(2-phenylethoxy)isoquinoline-3-carboxylate is sourced from PubChem (CID 142908173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).