cyclohexa-1,5-dien-1-ylmethyl 2-[(1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl)amino]acetate

C33H30N2O5 — CID 177324264

IUPACcyclohexa-1,5-dien-1-ylmethyl 2-[(1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl)amino]acetate
SMILESCc1nc(C(=O)NCC(=O)OCC2=CCCC=C2)c(OCc2ccccc2)c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C33H30N2O5/c1-23-29-19-27(40-26-15-9-4-10-16-26)17-18-28(29)32(39-22-25-13-7-3-8-14-25)31(35-23)33(37)34-20-30(36)38-21-24-11-5-2-6-12-24/h3-5,7-19H,2,6,20-22H2,1H3,(H,34,37)
InChIKeyDKLYZOFIPGMOMB-UHFFFAOYSA-N
MW534.61 g/mol
LogP6.46
Rot. Bonds10

About cyclohexa-1,5-dien-1-ylmethyl 2-[(1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl)amino]acetate

cyclohexa-1,5-dien-1-ylmethyl 2-[(1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl)amino]acetate (PubChem CID 177324264) has the molecular formula C33H30N2O5 and a molecular weight of 534.61 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylmethyl 2-[(1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl)amino]acetate.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylmethyl 2-[(1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl)amino]acetate
PubChem CID177324264
Molecular FormulaC33H30N2O5
Molecular Weight534.61 g/mol
Exact Mass534.22
IUPAC Namecyclohexa-1,5-dien-1-ylmethyl 2-[(1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl)amino]acetate
SMILESCc1nc(C(=O)NCC(=O)OCC2=CCCC=C2)c(OCc2ccccc2)c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C33H30N2O5/c1-23-29-19-27(40-26-15-9-4-10-16-26)17-18-28(29)32(39-22-25-13-7-3-8-14-25)31(35-23)33(37)34-20-30(36)38-21-24-11-5-2-6-12-24/h3-5,7-19H,2,6,20-22H2,1H3,(H,34,37)
InChIKeyDKLYZOFIPGMOMB-UHFFFAOYSA-N
XLogP6.46
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cyclohexa-1,5-dien-1-ylmethyl 2-[(1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl)amino]acetate with MolForge

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Related Compounds

benzyl 2-[[1-(methoxymethyl)-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate
CID 66713180
methyl 2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]ethaneperoxoate
CID 166010194
benzyl 1-methyl-6-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylate;1-bromo-4-hydroxy-6-phenoxyisoquinoline-3-carboxylic acid
CID 161270780
benzyl 2-[(3-phenoxybenzoyl)amino]acetate
CID 7980431
benzyl 2-[[6-(3-methoxyphenoxy)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate
CID 19692176
ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate
CID 155782315
2-[[7-(4-chlorophenoxy)-4-hydroxy-1-methylisoquinoline-3-carbonyl]amino]acetic acid
CID 11165097
4-hydroxy-1-methyl-N-[(5-oxo-4H-triazol-1-yl)methyl]-7-phenoxyisoquinoline-3-carboxamide
CID 122427588
(2S)-2,6-diaminohexanoic acid;2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 72948837
2-[(4-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 70806926
2-[[4-hydroxy-7-phenoxy-1-(trifluoromethyl)isoquinoline-3-carbonyl]amino]acetic acid
CID 68784482
benzyl 2-[(6-methylpyridine-2-carbonyl)amino]acetate
CID 32677770

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-ylmethyl 2-[(1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl)amino]acetate?
The IUPAC name of cyclohexa-1,5-dien-1-ylmethyl 2-[(1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl)amino]acetate (CID 177324264) is cyclohexa-1,5-dien-1-ylmethyl 2-[(1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl)amino]acetate.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylmethyl 2-[(1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl)amino]acetate?
The canonical SMILES for cyclohexa-1,5-dien-1-ylmethyl 2-[(1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl)amino]acetate is Cc1nc(C(=O)NCC(=O)OCC2=CCCC=C2)c(OCc2ccccc2)c2ccc(Oc3ccccc3)cc12.
What is the InChIKey of cyclohexa-1,5-dien-1-ylmethyl 2-[(1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl)amino]acetate?
The InChIKey is DKLYZOFIPGMOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O5/c1-23-29-19-27(40-26-15-9-4-10-16-26)17-18-28(29)32(39-22-25-13-7-3-8-14-25)31(35-23)33(37)34-20-30(36)38-21-24-11-5-2-6-12-24/h3-5,7-19H,2,6,20-22H2,1H3,(H,34,37).
What are the key properties of cyclohexa-1,5-dien-1-ylmethyl 2-[(1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl)amino]acetate?
cyclohexa-1,5-dien-1-ylmethyl 2-[(1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl)amino]acetate has a molecular weight of 534.61 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylmethyl 2-[(1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl)amino]acetate is sourced from PubChem (CID 177324264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).