2-amino-1-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C25H26N6O4 — CID 3603688

IUPAC2-amino-1-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCCOc1cc(C=Nn2c(N)c(C(=O)NCC3CCCO3)c3nc4ccccc4nc32)ccc1O
InChIInChI=1S/C25H26N6O4/c1-2-34-20-12-15(9-10-19(20)32)13-28-31-23(26)21(25(33)27-14-16-6-5-11-35-16)22-24(31)30-18-8-4-3-7-17(18)29-22/h3-4,7-10,12-13,16,32H,2,5-6,11,14,26H2,1H3,(H,27,33)
InChIKeyDHDSBAGQNMPNHX-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.06
Rot. Bonds7

About 2-amino-1-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 3603688) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-amino-1-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID3603688
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name2-amino-1-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCCOc1cc(C=Nn2c(N)c(C(=O)NCC3CCCO3)c3nc4ccccc4nc32)ccc1O
InChIInChI=1S/C25H26N6O4/c1-2-34-20-12-15(9-10-19(20)32)13-28-31-23(26)21(25(33)27-14-16-6-5-11-35-16)22-24(31)30-18-8-4-3-7-17(18)29-22/h3-4,7-10,12-13,16,32H,2,5-6,11,14,26H2,1H3,(H,27,33)
InChIKeyDHDSBAGQNMPNHX-UHFFFAOYSA-N
XLogP3.06
TPSA136.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[(3-methoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3793845
2-amino-1-[(3-methylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3793229
2-amino-1-[(4-chlorophenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3812375
2-amino-N-cyclohexyl-1-[(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1402098
2-amino-1-(2-methoxyethyl)-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 661682
2-amino-1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 41080987
2-amino-N-cyclopentyl-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6868636
2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649116
2-amino-1-(4-octoxyphenyl)-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4681429
2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649128
1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135606352
2-amino-1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N-(thiophen-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881427

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 3603688) is 2-amino-1-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is CCOc1cc(C=Nn2c(N)c(C(=O)NCC3CCCO3)c3nc4ccccc4nc32)ccc1O.
What is the InChIKey of 2-amino-1-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is DHDSBAGQNMPNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4/c1-2-34-20-12-15(9-10-19(20)32)13-28-31-23(26)21(25(33)27-14-16-6-5-11-35-16)22-24(31)30-18-8-4-3-7-17(18)29-22/h3-4,7-10,12-13,16,32H,2,5-6,11,14,26H2,1H3,(H,27,33).
What are the key properties of 2-amino-1-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 474.52 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 3603688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).