ethyl 2-[[(1Z)-8-bromo-1-butan-2-ylidene-2-[(Z)-ethylideneamino]-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate

C27H30BrN3O4 — CID 177153918

IUPACethyl 2-[[(1Z)-8-bromo-1-butan-2-ylidene-2-[(Z)-ethylideneamino]-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate
SMILESC/C=N\N1C(C(=O)NCC(=O)OCC)=C(OCc2ccccc2)c2cccc(Br)c2/C1=C(\C)CC
InChIInChI=1S/C27H30BrN3O4/c1-5-18(4)24-23-20(14-11-15-21(23)28)26(35-17-19-12-9-8-10-13-19)25(31(24)30-6-2)27(33)29-16-22(32)34-7-3/h6,8-15H,5,7,16-17H2,1-4H3,(H,29,33)/b24-18-,30-6-
InChIKeyKFEDFDWZRVEYRN-QXCWVKALSA-N
MW540.46 g/mol
LogP5.48
Rot. Bonds9

About ethyl 2-[[(1Z)-8-bromo-1-butan-2-ylidene-2-[(Z)-ethylideneamino]-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate

ethyl 2-[[(1Z)-8-bromo-1-butan-2-ylidene-2-[(Z)-ethylideneamino]-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate (PubChem CID 177153918) has the molecular formula C27H30BrN3O4 and a molecular weight of 540.46 g/mol. Its IUPAC name is ethyl 2-[[(1Z)-8-bromo-1-butan-2-ylidene-2-[(Z)-ethylideneamino]-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1Z)-8-bromo-1-butan-2-ylidene-2-[(Z)-ethylideneamino]-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate
PubChem CID177153918
Molecular FormulaC27H30BrN3O4
Molecular Weight540.46 g/mol
Exact Mass539.14
IUPAC Nameethyl 2-[[(1Z)-8-bromo-1-butan-2-ylidene-2-[(Z)-ethylideneamino]-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate
SMILESC/C=N\N1C(C(=O)NCC(=O)OCC)=C(OCc2ccccc2)c2cccc(Br)c2/C1=C(\C)CC
InChIInChI=1S/C27H30BrN3O4/c1-5-18(4)24-23-20(14-11-15-21(23)28)26(35-17-19-12-9-8-10-13-19)25(31(24)30-6-2)27(33)29-16-22(32)34-7-3/h6,8-15H,5,7,16-17H2,1-4H3,(H,29,33)/b24-18-,30-6-
InChIKeyKFEDFDWZRVEYRN-QXCWVKALSA-N
XLogP5.48
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1Z)-8-bromo-1-butan-2-ylidene-2-[(Z)-ethylideneamino]-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[(1Z)-8-bromo-1-butan-2-ylidene-2-[(Z)-ethylideneamino]-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate (CID 177153918) is ethyl 2-[[(1Z)-8-bromo-1-butan-2-ylidene-2-[(Z)-ethylideneamino]-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(1Z)-8-bromo-1-butan-2-ylidene-2-[(Z)-ethylideneamino]-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(1Z)-8-bromo-1-butan-2-ylidene-2-[(Z)-ethylideneamino]-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate is C/C=N\N1C(C(=O)NCC(=O)OCC)=C(OCc2ccccc2)c2cccc(Br)c2/C1=C(\C)CC.
What is the InChIKey of ethyl 2-[[(1Z)-8-bromo-1-butan-2-ylidene-2-[(Z)-ethylideneamino]-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate?
The InChIKey is KFEDFDWZRVEYRN-QXCWVKALSA-N. The full InChI is InChI=1S/C27H30BrN3O4/c1-5-18(4)24-23-20(14-11-15-21(23)28)26(35-17-19-12-9-8-10-13-19)25(31(24)30-6-2)27(33)29-16-22(32)34-7-3/h6,8-15H,5,7,16-17H2,1-4H3,(H,29,33)/b24-18-,30-6-.
What are the key properties of ethyl 2-[[(1Z)-8-bromo-1-butan-2-ylidene-2-[(Z)-ethylideneamino]-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate?
ethyl 2-[[(1Z)-8-bromo-1-butan-2-ylidene-2-[(Z)-ethylideneamino]-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate has a molecular weight of 540.46 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1Z)-8-bromo-1-butan-2-ylidene-2-[(Z)-ethylideneamino]-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate is sourced from PubChem (CID 177153918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).