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

C21H27N5O2 — CID 662361

IUPAC2-amino-N-(3-methylbutyl)-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(C)CCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIInChI=1S/C21H27N5O2/c1-13(2)9-10-23-21(27)17-18-20(25-16-8-4-3-7-15(16)24-18)26(19(17)22)12-14-6-5-11-28-14/h3-4,7-8,13-14H,5-6,9-12,22H2,1-2H3,(H,23,27)
InChIKeyBNMHIXQQVOUKIS-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.12
Rot. Bonds6

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

2-amino-N-(3-methylbutyl)-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 662361) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-amino-N-(3-methylbutyl)-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(3-methylbutyl)-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID662361
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name2-amino-N-(3-methylbutyl)-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCC(C)CCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIInChI=1S/C21H27N5O2/c1-13(2)9-10-23-21(27)17-18-20(25-16-8-4-3-7-15(16)24-18)26(19(17)22)12-14-6-5-11-28-14/h3-4,7-8,13-14H,5-6,9-12,22H2,1-2H3,(H,23,27)
InChIKeyBNMHIXQQVOUKIS-UHFFFAOYSA-N
XLogP3.12
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methylbutyl 2-amino-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 662022
2-amino-N-(3-methylbutyl)-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2034456
2-amino-1-(2-methoxyethyl)-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 661682
2-amino-1-[(3,4-dimethoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 41080987
2-N-(3-methylbutyl)-6-N-(oxolan-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 109096180
3-(2,5-dimethylphenyl)sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolo[3,2-b]quinoxalin-2-amine
CID 2012760
2-amino-1-(4-octoxyphenyl)-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4681429
oxolan-2-ylmethyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3727119
[(2S)-oxolan-2-yl]methyl 2-amino-1-[(2R)-butan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 7529854
2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4317659
2-amino-N,1-bis(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2037496
2-amino-1-[(3-methylphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3793229

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-methylbutyl)-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-(3-methylbutyl)-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 662361) is 2-amino-N-(3-methylbutyl)-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-(3-methylbutyl)-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-(3-methylbutyl)-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is CC(C)CCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12.
What is the InChIKey of 2-amino-N-(3-methylbutyl)-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is BNMHIXQQVOUKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-13(2)9-10-23-21(27)17-18-20(25-16-8-4-3-7-15(16)24-18)26(19(17)22)12-14-6-5-11-28-14/h3-4,7-8,13-14H,5-6,9-12,22H2,1-2H3,(H,23,27).
What are the key properties of 2-amino-N-(3-methylbutyl)-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-(3-methylbutyl)-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-methylbutyl)-1-(oxolan-2-ylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 662361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).