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

C26H31N3O4 — CID 177154170

IUPACethyl 2-[[8-ethyl-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C1=C(OCc2ccccc2)c2cccc(CC)c2CN1N=C(C)C
InChIInChI=1S/C26H31N3O4/c1-5-20-13-10-14-21-22(20)16-29(28-18(3)4)24(26(31)27-15-23(30)32-6-2)25(21)33-17-19-11-8-7-9-12-19/h7-14H,5-6,15-17H2,1-4H3,(H,27,31)
InChIKeyNNOOAUQNOSKMBJ-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.03
Rot. Bonds9

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

ethyl 2-[[8-ethyl-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate (PubChem CID 177154170) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is ethyl 2-[[8-ethyl-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[8-ethyl-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate
PubChem CID177154170
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Nameethyl 2-[[8-ethyl-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C1=C(OCc2ccccc2)c2cccc(CC)c2CN1N=C(C)C
InChIInChI=1S/C26H31N3O4/c1-5-20-13-10-14-21-22(20)16-29(28-18(3)4)24(26(31)27-15-23(30)32-6-2)25(21)33-17-19-11-8-7-9-12-19/h7-14H,5-6,15-17H2,1-4H3,(H,27,31)
InChIKeyNNOOAUQNOSKMBJ-UHFFFAOYSA-N
XLogP4.03
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.03
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-[[8-ethyl-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[8-ethyl-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate (CID 177154170) is ethyl 2-[[8-ethyl-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[8-ethyl-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[8-ethyl-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate is CCOC(=O)CNC(=O)C1=C(OCc2ccccc2)c2cccc(CC)c2CN1N=C(C)C.
What is the InChIKey of ethyl 2-[[8-ethyl-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate?
The InChIKey is NNOOAUQNOSKMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-5-20-13-10-14-21-22(20)16-29(28-18(3)4)24(26(31)27-15-23(30)32-6-2)25(21)33-17-19-11-8-7-9-12-19/h7-14H,5-6,15-17H2,1-4H3,(H,27,31).
What are the key properties of ethyl 2-[[8-ethyl-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate?
ethyl 2-[[8-ethyl-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate has a molecular weight of 449.55 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[8-ethyl-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate is sourced from PubChem (CID 177154170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).