2-amino-N-benzyl-1-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C25H20N6O3 — CID 136841980

IUPAC2-amino-N-benzyl-1-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C\c1ccc(O)c(O)c1
InChIInChI=1S/C25H20N6O3/c26-23-21(25(34)27-13-15-6-2-1-3-7-15)22-24(30-18-9-5-4-8-17(18)29-22)31(23)28-14-16-10-11-19(32)20(33)12-16/h1-12,14,32-33H,13,26H2,(H,27,34)/b28-14-
InChIKeySSKBCVSIWDZMNJ-MUXKCCDJSA-N
MW452.47 g/mol
LogP3.39
Rot. Bonds5

About 2-amino-N-benzyl-1-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-N-benzyl-1-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 136841980) has the molecular formula C25H20N6O3 and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-amino-N-benzyl-1-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-benzyl-1-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID136841980
Molecular FormulaC25H20N6O3
Molecular Weight452.47 g/mol
Exact Mass452.16
IUPAC Name2-amino-N-benzyl-1-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C\c1ccc(O)c(O)c1
InChIInChI=1S/C25H20N6O3/c26-23-21(25(34)27-13-15-6-2-1-3-7-15)22-24(30-18-9-5-4-8-17(18)29-22)31(23)28-14-16-10-11-19(32)20(33)12-16/h1-12,14,32-33H,13,26H2,(H,27,34)/b28-14-
InChIKeySSKBCVSIWDZMNJ-MUXKCCDJSA-N
XLogP3.39
TPSA138.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-benzyl-1-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-benzyl-1-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 136841980) is 2-amino-N-benzyl-1-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-benzyl-1-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-benzyl-1-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C\c1ccc(O)c(O)c1.
What is the InChIKey of 2-amino-N-benzyl-1-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is SSKBCVSIWDZMNJ-MUXKCCDJSA-N. The full InChI is InChI=1S/C25H20N6O3/c26-23-21(25(34)27-13-15-6-2-1-3-7-15)22-24(30-18-9-5-4-8-17(18)29-22)31(23)28-14-16-10-11-19(32)20(33)12-16/h1-12,14,32-33H,13,26H2,(H,27,34)/b28-14-.
What are the key properties of 2-amino-N-benzyl-1-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-benzyl-1-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 452.47 g/mol, XLogP of 3.39, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-benzyl-1-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 136841980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).