2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylhexyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C27H31N5O3 — CID 4203469

IUPAC2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylhexyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCCCCC(CC)Cn1c(N)c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc21
InChIInChI=1S/C27H31N5O3/c1-3-5-8-17(4-2)15-32-25(28)23(24-26(32)31-20-10-7-6-9-19(20)30-24)27(33)29-14-18-11-12-21-22(13-18)35-16-34-21/h6-7,9-13,17H,3-5,8,14-16,28H2,1-2H3,(H,29,33)
InChIKeyOOZISTNIAIYRTE-UHFFFAOYSA-N
MW473.58 g/mol
LogP5.04
Rot. Bonds9

About 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylhexyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylhexyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 4203469) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylhexyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylhexyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID4203469
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylhexyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCCCCC(CC)Cn1c(N)c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc21
InChIInChI=1S/C27H31N5O3/c1-3-5-8-17(4-2)15-32-25(28)23(24-26(32)31-20-10-7-6-9-19(20)30-24)27(33)29-14-18-11-12-21-22(13-18)35-16-34-21/h6-7,9-13,17H,3-5,8,14-16,28H2,1-2H3,(H,29,33)
InChIKeyOOZISTNIAIYRTE-UHFFFAOYSA-N
XLogP5.04
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-phenylbutan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3698162
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CID 2001714
2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2331183
2-amino-1-(1,3-benzodioxol-5-yl)-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2002761
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CID 5104901
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CID 110705057
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
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CID 134797046
ethyl 2-[(3-bromobenzoyl)amino]-1-[(2S)-2-ethylhexyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2384137
N-(1,3-benzodioxol-5-ylmethyl)-1-hexylindazole-3-carboxamide
CID 170909402
2-amino-1-butyl-N-[2-(2-fluorophenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
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N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylhexyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylhexyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 4203469) is 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylhexyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylhexyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylhexyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is CCCCC(CC)Cn1c(N)c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc21.
What is the InChIKey of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylhexyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is OOZISTNIAIYRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-3-5-8-17(4-2)15-32-25(28)23(24-26(32)31-20-10-7-6-9-19(20)30-24)27(33)29-14-18-11-12-21-22(13-18)35-16-34-21/h6-7,9-13,17H,3-5,8,14-16,28H2,1-2H3,(H,29,33).
What are the key properties of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylhexyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylhexyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylhexyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 4203469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).