ethyl 2-[[2-[(Z)-aminomethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetate

C26H27N5O4 — CID 177153399

IUPACethyl 2-[[2-[(Z)-aminomethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C1=C(O)c2cccc(C3=CN(c4ccccc4)CC=C3)c2CN1/N=C\N
InChIInChI=1S/C26H27N5O4/c1-2-35-23(32)14-28-26(34)24-25(33)21-12-6-11-20(22(21)16-31(24)29-17-27)18-8-7-13-30(15-18)19-9-4-3-5-10-19/h3-12,15,17,33H,2,13-14,16H2,1H3,(H2,27,29)(H,28,34)
InChIKeyCJZGQVNTQLUPPU-UHFFFAOYSA-N
MW473.53 g/mol
LogP2.73
Rot. Bonds7

About ethyl 2-[[2-[(Z)-aminomethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetate

ethyl 2-[[2-[(Z)-aminomethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetate (PubChem CID 177153399) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is ethyl 2-[[2-[(Z)-aminomethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(Z)-aminomethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetate
PubChem CID177153399
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Nameethyl 2-[[2-[(Z)-aminomethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)C1=C(O)c2cccc(C3=CN(c4ccccc4)CC=C3)c2CN1/N=C\N
InChIInChI=1S/C26H27N5O4/c1-2-35-23(32)14-28-26(34)24-25(33)21-12-6-11-20(22(21)16-31(24)29-17-27)18-8-7-13-30(15-18)19-9-4-3-5-10-19/h3-12,15,17,33H,2,13-14,16H2,1H3,(H2,27,29)(H,28,34)
InChIKeyCJZGQVNTQLUPPU-UHFFFAOYSA-N
XLogP2.73
TPSA120.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(Z)-aminomethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[(Z)-aminomethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetate (CID 177153399) is ethyl 2-[[2-[(Z)-aminomethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(Z)-aminomethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[(Z)-aminomethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetate is CCOC(=O)CNC(=O)C1=C(O)c2cccc(C3=CN(c4ccccc4)CC=C3)c2CN1/N=C\N.
What is the InChIKey of ethyl 2-[[2-[(Z)-aminomethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetate?
The InChIKey is CJZGQVNTQLUPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-2-35-23(32)14-28-26(34)24-25(33)21-12-6-11-20(22(21)16-31(24)29-17-27)18-8-7-13-30(15-18)19-9-4-3-5-10-19/h3-12,15,17,33H,2,13-14,16H2,1H3,(H2,27,29)(H,28,34).
What are the key properties of ethyl 2-[[2-[(Z)-aminomethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetate?
ethyl 2-[[2-[(Z)-aminomethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetate has a molecular weight of 473.53 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(Z)-aminomethylideneamino]-4-hydroxy-8-(1-phenyl-2H-pyridin-5-yl)-1H-isoquinoline-3-carbonyl]amino]acetate is sourced from PubChem (CID 177153399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).