2-amino-N-(3-methylbutyl)-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C24H27N5O — CID 2034456

IUPAC2-amino-N-(3-methylbutyl)-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(C)CCNC(=O)c1c(N)n(CCc2ccccc2)c2nc3ccccc3nc12
InChIInChI=1S/C24H27N5O/c1-16(2)12-14-26-24(30)20-21-23(28-19-11-7-6-10-18(19)27-21)29(22(20)25)15-13-17-8-4-3-5-9-17/h3-11,16H,12-15,25H2,1-2H3,(H,26,30)
InChIKeyZQJOQDFWPINDHP-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.19
Rot. Bonds7

About 2-amino-N-(3-methylbutyl)-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-N-(3-methylbutyl)-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 2034456) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-amino-N-(3-methylbutyl)-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(3-methylbutyl)-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID2034456
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name2-amino-N-(3-methylbutyl)-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(C)CCNC(=O)c1c(N)n(CCc2ccccc2)c2nc3ccccc3nc12
InChIInChI=1S/C24H27N5O/c1-16(2)12-14-26-24(30)20-21-23(28-19-11-7-6-10-18(19)27-21)29(22(20)25)15-13-17-8-4-3-5-9-17/h3-11,16H,12-15,25H2,1-2H3,(H,26,30)
InChIKeyZQJOQDFWPINDHP-UHFFFAOYSA-N
XLogP4.19
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-methylbutyl)-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-(3-methylbutyl)-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 2034456) is 2-amino-N-(3-methylbutyl)-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-(3-methylbutyl)-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-(3-methylbutyl)-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is CC(C)CCNC(=O)c1c(N)n(CCc2ccccc2)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-N-(3-methylbutyl)-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is ZQJOQDFWPINDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-16(2)12-14-26-24(30)20-21-23(28-19-11-7-6-10-18(19)27-21)29(22(20)25)15-13-17-8-4-3-5-9-17/h3-11,16H,12-15,25H2,1-2H3,(H,26,30).
What are the key properties of 2-amino-N-(3-methylbutyl)-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-(3-methylbutyl)-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-methylbutyl)-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 2034456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).