2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C26H25N5O4 — CID 659072

IUPAC2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOc1ccc(CCn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1OC
InChIInChI=1S/C26H25N5O4/c1-33-20-10-9-16(14-21(20)34-2)11-12-31-24(27)22(26(32)28-15-17-6-5-13-35-17)23-25(31)30-19-8-4-3-7-18(19)29-23/h3-10,13-14H,11-12,15,27H2,1-2H3,(H,28,32)
InChIKeyPDRAOOKFGCLXLN-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.95
Rot. Bonds8

About 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 659072) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID659072
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Name2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOc1ccc(CCn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1OC
InChIInChI=1S/C26H25N5O4/c1-33-20-10-9-16(14-21(20)34-2)11-12-31-24(27)22(26(32)28-15-17-6-5-13-35-17)23-25(31)30-19-8-4-3-7-18(19)29-23/h3-10,13-14H,11-12,15,27H2,1-2H3,(H,28,32)
InChIKeyPDRAOOKFGCLXLN-UHFFFAOYSA-N
XLogP3.95
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

17-(Furan-2-ylmethyl)-13-[(4-methoxyphenyl)methyl]-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 659878
2-amino-1-(2-fluorophenethyl)-N-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CID 2009147
N-benzyl-6-(furan-2-yl)-2-methylpurine-9-carboxamide
CID 44449493
1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]ethanone
CID 154688881
2-amino-N-(furan-2-ylmethyl)-1-(2-piperidin-1-ylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 659069
2-amino-1-(furan-2-ylmethyl)-N-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 659293
1-benzyl-2-(furan-2-carbonylamino)-N-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 659456
1-benzyl-2-(furan-2-carbonylamino)-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 659547
11-benzyl-3-(furan-2-ylmethyl)-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one
CID 660058
2-methoxyethyl 2-amino-1-(4-methoxybenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CID 660363
2-methoxyethyl 2-amino-1-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CID 660538
propan-2-yl 2-amino-1-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CID 660629

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 659072) is 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is COc1ccc(CCn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1OC.
What is the InChIKey of 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is PDRAOOKFGCLXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-33-20-10-9-16(14-21(20)34-2)11-12-31-24(27)22(26(32)28-15-17-6-5-13-35-17)23-25(31)30-19-8-4-3-7-18(19)29-23/h3-10,13-14H,11-12,15,27H2,1-2H3,(H,28,32).
What are the key properties of 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 471.52 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 659072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).