2-amino-N-cyclohexyl-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C24H23N7O3 — CID 6868474

IUPAC2-amino-N-cyclohexyl-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H23N7O3/c25-22-20(24(32)27-16-8-2-1-3-9-16)21-23(29-19-12-5-4-11-18(19)28-21)30(22)26-14-15-7-6-10-17(13-15)31(33)34/h4-7,10-14,16H,1-3,8-9,25H2,(H,27,32)/b26-14+
InChIKeyCRAKZBOUIWFTFI-VULFUBBASA-N
MW457.49 g/mol
LogP4.02
Rot. Bonds5

About 2-amino-N-cyclohexyl-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-N-cyclohexyl-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6868474) has the molecular formula C24H23N7O3 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-amino-N-cyclohexyl-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-cyclohexyl-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID6868474
Molecular FormulaC24H23N7O3
Molecular Weight457.49 g/mol
Exact Mass457.19
IUPAC Name2-amino-N-cyclohexyl-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H23N7O3/c25-22-20(24(32)27-16-8-2-1-3-9-16)21-23(29-19-12-5-4-11-18(19)28-21)30(22)26-14-15-7-6-10-17(13-15)31(33)34/h4-7,10-14,16H,1-3,8-9,25H2,(H,27,32)/b26-14+
InChIKeyCRAKZBOUIWFTFI-VULFUBBASA-N
XLogP4.02
TPSA141.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-cyclohexyl-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-cyclohexyl-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6868474) is 2-amino-N-cyclohexyl-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-cyclohexyl-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-cyclohexyl-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-N-cyclohexyl-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is CRAKZBOUIWFTFI-VULFUBBASA-N. The full InChI is InChI=1S/C24H23N7O3/c25-22-20(24(32)27-16-8-2-1-3-9-16)21-23(29-19-12-5-4-11-18(19)28-21)30(22)26-14-15-7-6-10-17(13-15)31(33)34/h4-7,10-14,16H,1-3,8-9,25H2,(H,27,32)/b26-14+.
What are the key properties of 2-amino-N-cyclohexyl-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-cyclohexyl-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 457.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-cyclohexyl-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6868474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).