2-amino-1-(3-chlorophenyl)-N-(6-methylheptan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C25H28ClN5O — CID 3914627

IUPAC2-amino-1-(3-chlorophenyl)-N-(6-methylheptan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(C)CCCC(C)NC(=O)c1c(N)n(-c2cccc(Cl)c2)c2nc3ccccc3nc12
InChIInChI=1S/C25H28ClN5O/c1-15(2)8-6-9-16(3)28-25(32)21-22-24(30-20-13-5-4-12-19(20)29-22)31(23(21)27)18-11-7-10-17(26)14-18/h4-5,7,10-16H,6,8-9,27H2,1-3H3,(H,28,32)
InChIKeyRVXTXUAKZIPNHI-UHFFFAOYSA-N
MW449.99 g/mol
LogP5.75
Rot. Bonds7

About 2-amino-1-(3-chlorophenyl)-N-(6-methylheptan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-(3-chlorophenyl)-N-(6-methylheptan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 3914627) has the molecular formula C25H28ClN5O and a molecular weight of 449.99 g/mol. Its IUPAC name is 2-amino-1-(3-chlorophenyl)-N-(6-methylheptan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-(3-chlorophenyl)-N-(6-methylheptan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID3914627
Molecular FormulaC25H28ClN5O
Molecular Weight449.99 g/mol
Exact Mass449.20
IUPAC Name2-amino-1-(3-chlorophenyl)-N-(6-methylheptan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(C)CCCC(C)NC(=O)c1c(N)n(-c2cccc(Cl)c2)c2nc3ccccc3nc12
InChIInChI=1S/C25H28ClN5O/c1-15(2)8-6-9-16(3)28-25(32)21-22-24(30-20-13-5-4-12-19(20)29-22)31(23(21)27)18-11-7-10-17(26)14-18/h4-5,7,10-16H,6,8-9,27H2,1-3H3,(H,28,32)
InChIKeyRVXTXUAKZIPNHI-UHFFFAOYSA-N
XLogP5.75
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.99
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-amino-1-(3-chlorophenyl)-N-(6-methylheptan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-chlorophenyl)-N-(6-methylheptan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-(3-chlorophenyl)-N-(6-methylheptan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 3914627) is 2-amino-1-(3-chlorophenyl)-N-(6-methylheptan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-(3-chlorophenyl)-N-(6-methylheptan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-(3-chlorophenyl)-N-(6-methylheptan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is CC(C)CCCC(C)NC(=O)c1c(N)n(-c2cccc(Cl)c2)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-1-(3-chlorophenyl)-N-(6-methylheptan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is RVXTXUAKZIPNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O/c1-15(2)8-6-9-16(3)28-25(32)21-22-24(30-20-13-5-4-12-19(20)29-22)31(23(21)27)18-11-7-10-17(26)14-18/h4-5,7,10-16H,6,8-9,27H2,1-3H3,(H,28,32).
What are the key properties of 2-amino-1-(3-chlorophenyl)-N-(6-methylheptan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-(3-chlorophenyl)-N-(6-methylheptan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 449.99 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-chlorophenyl)-N-(6-methylheptan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 3914627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).