2-amino-1-[(2-methoxyphenyl)methyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C25H29N5O3 — CID 2003032

IUPAC2-amino-1-[(2-methoxyphenyl)methyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOc1ccccc1Cn1c(N)c(C(=O)NCCCOC(C)C)c2nc3ccccc3nc21
InChIInChI=1S/C25H29N5O3/c1-16(2)33-14-8-13-27-25(31)21-22-24(29-19-11-6-5-10-18(19)28-22)30(23(21)26)15-17-9-4-7-12-20(17)32-3/h4-7,9-12,16H,8,13-15,26H2,1-3H3,(H,27,31)
InChIKeyGOWSGLVMQGHATR-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.77
Rot. Bonds9

About 2-amino-1-[(2-methoxyphenyl)methyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-[(2-methoxyphenyl)methyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 2003032) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-amino-1-[(2-methoxyphenyl)methyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-[(2-methoxyphenyl)methyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID2003032
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name2-amino-1-[(2-methoxyphenyl)methyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOc1ccccc1Cn1c(N)c(C(=O)NCCCOC(C)C)c2nc3ccccc3nc21
InChIInChI=1S/C25H29N5O3/c1-16(2)33-14-8-13-27-25(31)21-22-24(29-19-11-6-5-10-18(19)28-22)30(23(21)26)15-17-9-4-7-12-20(17)32-3/h4-7,9-12,16H,8,13-15,26H2,1-3H3,(H,27,31)
InChIKeyGOWSGLVMQGHATR-UHFFFAOYSA-N
XLogP3.77
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(2-methoxyphenyl)methyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-[(2-methoxyphenyl)methyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 2003032) is 2-amino-1-[(2-methoxyphenyl)methyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-[(2-methoxyphenyl)methyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-[(2-methoxyphenyl)methyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is COc1ccccc1Cn1c(N)c(C(=O)NCCCOC(C)C)c2nc3ccccc3nc21.
What is the InChIKey of 2-amino-1-[(2-methoxyphenyl)methyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is GOWSGLVMQGHATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-16(2)33-14-8-13-27-25(31)21-22-24(29-19-11-6-5-10-18(19)28-22)30(23(21)26)15-17-9-4-7-12-20(17)32-3/h4-7,9-12,16H,8,13-15,26H2,1-3H3,(H,27,31).
What are the key properties of 2-amino-1-[(2-methoxyphenyl)methyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-[(2-methoxyphenyl)methyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(2-methoxyphenyl)methyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 2003032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).