methyl 6-[[2-(4,5-dideuterio-3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate

C33H38N2O4 — CID 87619727

IUPACmethyl 6-[[2-(4,5-dideuterio-3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate
SMILES[2H]c1c2oc3c([2H])c(C)c(C)cc3c(-c3ccccc3C(=O)N(C)CCCCCC(=O)OC)c-2cc(C)/c1=N/CC
InChIInChI=1S/C33H38N2O4/c1-7-34-28-20-30-27(18-23(28)4)32(26-17-21(2)22(3)19-29(26)39-30)24-13-10-11-14-25(24)33(37)35(5)16-12-8-9-15-31(36)38-6/h10-11,13-14,17-20H,7-9,12,15-16H2,1-6H3/b34-28+/i19D,20D
InChIKeyNZHDUECTBCREDD-SXBSSVEHSA-N
MW528.69 g/mol
LogP6.86
Rot. Bonds9

About methyl 6-[[2-(4,5-dideuterio-3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate

methyl 6-[[2-(4,5-dideuterio-3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate (PubChem CID 87619727) has the molecular formula C33H38N2O4 and a molecular weight of 528.69 g/mol. Its IUPAC name is methyl 6-[[2-(4,5-dideuterio-3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[2-(4,5-dideuterio-3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate
PubChem CID87619727
Molecular FormulaC33H38N2O4
Molecular Weight528.69 g/mol
Exact Mass528.30
IUPAC Namemethyl 6-[[2-(4,5-dideuterio-3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate
SMILES[2H]c1c2oc3c([2H])c(C)c(C)cc3c(-c3ccccc3C(=O)N(C)CCCCCC(=O)OC)c-2cc(C)/c1=N/CC
InChIInChI=1S/C33H38N2O4/c1-7-34-28-20-30-27(18-23(28)4)32(26-17-21(2)22(3)19-29(26)39-30)24-13-10-11-14-25(24)33(37)35(5)16-12-8-9-15-31(36)38-6/h10-11,13-14,17-20H,7-9,12,15-16H2,1-6H3/b34-28+/i19D,20D
InChIKeyNZHDUECTBCREDD-SXBSSVEHSA-N
XLogP6.86
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze methyl 6-[[2-(4,5-dideuterio-3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate
CID 87618385
(2,5-dihydroxypyrrol-1-yl) 6-[methyl-[2,3,4,5-tetradeuterio-6-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate
CID 90875216
methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
CID 58640833
benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate
CID 102005998
methyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 90471804
(2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-amino-6-imino-2,7-dimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate
CID 89166905
9-[2-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]phenyl]-6-[(2-sulfophenyl)methylamino]-3-[(4-sulfophenyl)methylimino]xanthene-2-sulfonic acid
CID 162054143
[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 145172301
(2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
CID 159685646
2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid
CID 144836869
ethyl 2-[3-ethylimino-6-[ethyl(3-triethoxysilylpropylcarbamoyl)amino]-2,7-dimethylxanthen-9-yl]benzoate
CID 136835063
methyl 4-[(2,3-dimethylbenzoyl)-methylamino]butanoate
CID 54943241

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-(4,5-dideuterio-3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate?
The IUPAC name of methyl 6-[[2-(4,5-dideuterio-3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate (CID 87619727) is methyl 6-[[2-(4,5-dideuterio-3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate.
What is the SMILES notation for methyl 6-[[2-(4,5-dideuterio-3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate?
The canonical SMILES for methyl 6-[[2-(4,5-dideuterio-3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate is [2H]c1c2oc3c([2H])c(C)c(C)cc3c(-c3ccccc3C(=O)N(C)CCCCCC(=O)OC)c-2cc(C)/c1=N/CC.
What is the InChIKey of methyl 6-[[2-(4,5-dideuterio-3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate?
The InChIKey is NZHDUECTBCREDD-SXBSSVEHSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-7-34-28-20-30-27(18-23(28)4)32(26-17-21(2)22(3)19-29(26)39-30)24-13-10-11-14-25(24)33(37)35(5)16-12-8-9-15-31(36)38-6/h10-11,13-14,17-20H,7-9,12,15-16H2,1-6H3/b34-28+/i19D,20D.
What are the key properties of methyl 6-[[2-(4,5-dideuterio-3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate?
methyl 6-[[2-(4,5-dideuterio-3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate has a molecular weight of 528.69 g/mol, XLogP of 6.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-(4,5-dideuterio-3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate is sourced from PubChem (CID 87619727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).