ethyl 2-[[8-bromo-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate

C24H26BrN3O4 — CID 177154158

IUPACethyl 2-[[8-bromo-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C1=C(OCc2ccccc2)c2cccc(Br)c2CN1N=C(C)C
InChIInChI=1S/C24H26BrN3O4/c1-4-31-21(29)13-26-24(30)22-23(32-15-17-9-6-5-7-10-17)18-11-8-12-20(25)19(18)14-28(22)27-16(2)3/h5-12H,4,13-15H2,1-3H3,(H,26,30)
InChIKeyGMEAHAHXBSKSFN-UHFFFAOYSA-N
MW500.39 g/mol
LogP4.23
Rot. Bonds8

About ethyl 2-[[8-bromo-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate

ethyl 2-[[8-bromo-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate (PubChem CID 177154158) has the molecular formula C24H26BrN3O4 and a molecular weight of 500.39 g/mol. Its IUPAC name is ethyl 2-[[8-bromo-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[8-bromo-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate
PubChem CID177154158
Molecular FormulaC24H26BrN3O4
Molecular Weight500.39 g/mol
Exact Mass499.11
IUPAC Nameethyl 2-[[8-bromo-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C1=C(OCc2ccccc2)c2cccc(Br)c2CN1N=C(C)C
InChIInChI=1S/C24H26BrN3O4/c1-4-31-21(29)13-26-24(30)22-23(32-15-17-9-6-5-7-10-17)18-11-8-12-20(25)19(18)14-28(22)27-16(2)3/h5-12H,4,13-15H2,1-3H3,(H,26,30)
InChIKeyGMEAHAHXBSKSFN-UHFFFAOYSA-N
XLogP4.23
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[8-bromo-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[8-ethyl-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate
CID 177154170
ethyl 2-[[(1Z)-8-bromo-1-butan-2-ylidene-2-[(Z)-ethylideneamino]-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate
CID 177153918
acetylene;methyl 8-(3-chlorophenyl)-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carboxylate
CID 177154034
ethyl 2-[(5-amino-2-phenylmethoxybenzoyl)amino]acetate;hydrochloride
CID 24838474
ethyl 2-[(2-methyl-5-phenylmethoxypyrimidine-4-carbonyl)amino]acetate
CID 163659293
benzyl 2-benzamidoacetate;ethane
CID 142836612
ethyl 2-[[(2R)-2-(2-phenylmethoxyphenyl)-1,3-thiazolidine-3-carbonyl]amino]acetate
CID 7297696
(2-ethoxy-2-oxoethyl) 2-benzamidoacetate
CID 134093202
ethyl 2-[[4-methyl-3-phenylmethoxy-5-(1-phenylpyrazol-4-yl)pyridine-2-carbonyl]amino]acetate
CID 162731713
ethyl 2-(4-phenylmethoxyanilino)acetate
CID 3652798
ethyl 2-(indolizine-2-carbonylamino)acetate
CID 46845554
ethyl 2-[4-(2-formyl-3-phenylmethoxyphenyl)pyrazol-1-yl]acetate
CID 172993917

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[8-bromo-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[8-bromo-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate (CID 177154158) is ethyl 2-[[8-bromo-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[8-bromo-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[8-bromo-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate is CCOC(=O)CNC(=O)C1=C(OCc2ccccc2)c2cccc(Br)c2CN1N=C(C)C.
What is the InChIKey of ethyl 2-[[8-bromo-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate?
The InChIKey is GMEAHAHXBSKSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O4/c1-4-31-21(29)13-26-24(30)22-23(32-15-17-9-6-5-7-10-17)18-11-8-12-20(25)19(18)14-28(22)27-16(2)3/h5-12H,4,13-15H2,1-3H3,(H,26,30).
What are the key properties of ethyl 2-[[8-bromo-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate?
ethyl 2-[[8-bromo-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate has a molecular weight of 500.39 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[8-bromo-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate is sourced from PubChem (CID 177154158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).