1-methoxypropan-2-yl 2-amino-1-(3-butoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

C22H30N4O4 — CID 661540

IUPAC1-methoxypropan-2-yl 2-amino-1-(3-butoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCOCCCn1c(N)c(C(=O)OC(C)COC)c2nc3ccccc3nc21
InChIInChI=1S/C22H30N4O4/c1-4-5-12-29-13-8-11-26-20(23)18(22(27)30-15(2)14-28-3)19-21(26)25-17-10-7-6-9-16(17)24-19/h6-7,9-10,15H,4-5,8,11-14,23H2,1-3H3
InChIKeyBAEJDWKEKZSULN-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.57
Rot. Bonds11

About 1-methoxypropan-2-yl 2-amino-1-(3-butoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

1-methoxypropan-2-yl 2-amino-1-(3-butoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 661540) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 2-amino-1-(3-butoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 2-amino-1-(3-butoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID661540
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name1-methoxypropan-2-yl 2-amino-1-(3-butoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCOCCCn1c(N)c(C(=O)OC(C)COC)c2nc3ccccc3nc21
InChIInChI=1S/C22H30N4O4/c1-4-5-12-29-13-8-11-26-20(23)18(22(27)30-15(2)14-28-3)19-21(26)25-17-10-7-6-9-16(17)24-19/h6-7,9-10,15H,4-5,8,11-14,23H2,1-3H3
InChIKeyBAEJDWKEKZSULN-UHFFFAOYSA-N
XLogP3.57
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-methoxypropan-2-yl 2-amino-1-(3-butoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 2-amino-1-(3-butoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of 1-methoxypropan-2-yl 2-amino-1-(3-butoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 661540) is 1-methoxypropan-2-yl 2-amino-1-(3-butoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for 1-methoxypropan-2-yl 2-amino-1-(3-butoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for 1-methoxypropan-2-yl 2-amino-1-(3-butoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is CCCCOCCCn1c(N)c(C(=O)OC(C)COC)c2nc3ccccc3nc21.
What is the InChIKey of 1-methoxypropan-2-yl 2-amino-1-(3-butoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is BAEJDWKEKZSULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-4-5-12-29-13-8-11-26-20(23)18(22(27)30-15(2)14-28-3)19-21(26)25-17-10-7-6-9-16(17)24-19/h6-7,9-10,15H,4-5,8,11-14,23H2,1-3H3.
What are the key properties of 1-methoxypropan-2-yl 2-amino-1-(3-butoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
1-methoxypropan-2-yl 2-amino-1-(3-butoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 3.57, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl 2-amino-1-(3-butoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 661540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).