2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

C26H27N3O4 — CID 50756856

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCC1(C(=O)NC2CCCC2)Cn2c(cc3ccccc32)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H27N3O4/c1-26(25(31)27-19-7-3-4-8-19)15-28-20-9-5-2-6-18(20)13-21(28)24(30)29(26)14-17-10-11-22-23(12-17)33-16-32-22/h2,5-6,9-13,19H,3-4,7-8,14-16H2,1H3,(H,27,31)
InChIKeyVJRSVDNPEWQVBV-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.84
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 50756856) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID50756856
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCC1(C(=O)NC2CCCC2)Cn2c(cc3ccccc32)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H27N3O4/c1-26(25(31)27-19-7-3-4-8-19)15-28-20-9-5-2-6-18(20)13-21(28)24(30)29(26)14-17-10-11-22-23(12-17)33-16-32-22/h2,5-6,9-13,19H,3-4,7-8,14-16H2,1H3,(H,27,31)
InChIKeyVJRSVDNPEWQVBV-UHFFFAOYSA-N
XLogP3.84
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739693
(3R)-2-(1,3-benzodioxol-5-yl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92903622
(3R)-2-[(4-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704200
N-cycloheptyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 22523330
2-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757178
(3R)-2-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739445
(3R)-N-cyclopentyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704234
(3R)-N-cyclohexyl-2-[(3-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739495
(3R)-2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 92741216
(3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740032
2-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 50756954
N-cycloheptyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273123

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 50756856) is 2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is CC1(C(=O)NC2CCCC2)Cn2c(cc3ccccc32)C(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is VJRSVDNPEWQVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-26(25(31)27-19-7-3-4-8-19)15-28-20-9-5-2-6-18(20)13-21(28)24(30)29(26)14-17-10-11-22-23(12-17)33-16-32-22/h2,5-6,9-13,19H,3-4,7-8,14-16H2,1H3,(H,27,31).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 50756856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).