benzyl 2-[[1-(methoxymethyl)-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate

C34H30N2O6 — CID 66713180

IUPACbenzyl 2-[[1-(methoxymethyl)-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate
SMILESCOCc1nc(C(=O)NCC(=O)OCc2ccccc2)c(OCc2ccccc2)c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C34H30N2O6/c1-39-23-30-29-19-27(42-26-15-9-4-10-16-26)17-18-28(29)33(41-22-25-13-7-3-8-14-25)32(36-30)34(38)35-20-31(37)40-21-24-11-5-2-6-12-24/h2-19H,20-23H2,1H3,(H,35,38)
InChIKeyXVNTZINFMMIAMF-UHFFFAOYSA-N
MW562.62 g/mol
LogP6.23
Rot. Bonds12

About benzyl 2-[[1-(methoxymethyl)-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate

benzyl 2-[[1-(methoxymethyl)-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate (PubChem CID 66713180) has the molecular formula C34H30N2O6 and a molecular weight of 562.62 g/mol. Its IUPAC name is benzyl 2-[[1-(methoxymethyl)-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[1-(methoxymethyl)-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate
PubChem CID66713180
Molecular FormulaC34H30N2O6
Molecular Weight562.62 g/mol
Exact Mass562.21
IUPAC Namebenzyl 2-[[1-(methoxymethyl)-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate
SMILESCOCc1nc(C(=O)NCC(=O)OCc2ccccc2)c(OCc2ccccc2)c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C34H30N2O6/c1-39-23-30-29-19-27(42-26-15-9-4-10-16-26)17-18-28(29)33(41-22-25-13-7-3-8-14-25)32(36-30)34(38)35-20-31(37)40-21-24-11-5-2-6-12-24/h2-19H,20-23H2,1H3,(H,35,38)
InChIKeyXVNTZINFMMIAMF-UHFFFAOYSA-N
XLogP6.23
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 2-[[1-(methoxymethyl)-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate with MolForge

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Related Compounds

cyclohexa-1,5-dien-1-ylmethyl 2-[(1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl)amino]acetate
CID 177324264
4-hydroxy-1-(methoxymethyl)-7-phenoxyisoquinoline-3-carboxamide
CID 141104929
benzyl 2-[[6-(3-methoxyphenoxy)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate
CID 19692176
benzyl 2-[(3-phenoxybenzoyl)amino]acetate
CID 7980431
benzyl 2-[(3-aminopyrazine-2-carbonyl)amino]acetate
CID 16579660
benzyl 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 24643690
methyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]ethaneperoxoate
CID 166010194
benzyl 2-[(6-methoxy-1H-indole-2-carbonyl)amino]acetate
CID 38424752
benzyl 2-benzamidoacetate;ethane
CID 142836612
benzyl 1-methyl-6-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylate;1-bromo-4-hydroxy-6-phenoxyisoquinoline-3-carboxylic acid
CID 161270780
methyl 2-hydroxy-7-phenoxy-4-phenylmethoxyisoquinolin-2-ium-3-carboxylate
CID 177153484
2-(4-methoxyphenoxy)ethyl 2-[(4-phenoxybenzoyl)amino]acetate
CID 7833306

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[1-(methoxymethyl)-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate?
The IUPAC name of benzyl 2-[[1-(methoxymethyl)-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate (CID 66713180) is benzyl 2-[[1-(methoxymethyl)-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[1-(methoxymethyl)-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate?
The canonical SMILES for benzyl 2-[[1-(methoxymethyl)-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate is COCc1nc(C(=O)NCC(=O)OCc2ccccc2)c(OCc2ccccc2)c2ccc(Oc3ccccc3)cc12.
What is the InChIKey of benzyl 2-[[1-(methoxymethyl)-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate?
The InChIKey is XVNTZINFMMIAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O6/c1-39-23-30-29-19-27(42-26-15-9-4-10-16-26)17-18-28(29)33(41-22-25-13-7-3-8-14-25)32(36-30)34(38)35-20-31(37)40-21-24-11-5-2-6-12-24/h2-19H,20-23H2,1H3,(H,35,38).
What are the key properties of benzyl 2-[[1-(methoxymethyl)-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate?
benzyl 2-[[1-(methoxymethyl)-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate has a molecular weight of 562.62 g/mol, XLogP of 6.23, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[1-(methoxymethyl)-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate is sourced from PubChem (CID 66713180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).