2-(3-ethoxypropyl)-6,9-dimethoxy-N-(2-methylhexan-3-yl)-1-oxopyrazino[1,2-a]indole-3-carboxamide

C26H37N3O5 — CID 71220177

IUPAC2-(3-ethoxypropyl)-6,9-dimethoxy-N-(2-methylhexan-3-yl)-1-oxopyrazino[1,2-a]indole-3-carboxamide
SMILESCCCC(NC(=O)c1cn2c(cc3c(OC)ccc(OC)c32)c(=O)n1CCCOCC)C(C)C
InChIInChI=1S/C26H37N3O5/c1-7-10-19(17(3)4)27-25(30)21-16-29-20(26(31)28(21)13-9-14-34-8-2)15-18-22(32-5)11-12-23(33-6)24(18)29/h11-12,15-17,19H,7-10,13-14H2,1-6H3,(H,27,30)
InChIKeyWEQOUOSQZMNBHT-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.25
Rot. Bonds12

About 2-(3-ethoxypropyl)-6,9-dimethoxy-N-(2-methylhexan-3-yl)-1-oxopyrazino[1,2-a]indole-3-carboxamide

2-(3-ethoxypropyl)-6,9-dimethoxy-N-(2-methylhexan-3-yl)-1-oxopyrazino[1,2-a]indole-3-carboxamide (PubChem CID 71220177) has the molecular formula C26H37N3O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-6,9-dimethoxy-N-(2-methylhexan-3-yl)-1-oxopyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-6,9-dimethoxy-N-(2-methylhexan-3-yl)-1-oxopyrazino[1,2-a]indole-3-carboxamide
PubChem CID71220177
Molecular FormulaC26H37N3O5
Molecular Weight471.60 g/mol
Exact Mass471.27
IUPAC Name2-(3-ethoxypropyl)-6,9-dimethoxy-N-(2-methylhexan-3-yl)-1-oxopyrazino[1,2-a]indole-3-carboxamide
SMILESCCCC(NC(=O)c1cn2c(cc3c(OC)ccc(OC)c32)c(=O)n1CCCOCC)C(C)C
InChIInChI=1S/C26H37N3O5/c1-7-10-19(17(3)4)27-25(30)21-16-29-20(26(31)28(21)13-9-14-34-8-2)15-18-22(32-5)11-12-23(33-6)24(18)29/h11-12,15-17,19H,7-10,13-14H2,1-6H3,(H,27,30)
InChIKeyWEQOUOSQZMNBHT-UHFFFAOYSA-N
XLogP4.25
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropyl)-6,9-dimethoxy-N-(2-methylhexan-3-yl)-1-oxopyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of 2-(3-ethoxypropyl)-6,9-dimethoxy-N-(2-methylhexan-3-yl)-1-oxopyrazino[1,2-a]indole-3-carboxamide (CID 71220177) is 2-(3-ethoxypropyl)-6,9-dimethoxy-N-(2-methylhexan-3-yl)-1-oxopyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for 2-(3-ethoxypropyl)-6,9-dimethoxy-N-(2-methylhexan-3-yl)-1-oxopyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for 2-(3-ethoxypropyl)-6,9-dimethoxy-N-(2-methylhexan-3-yl)-1-oxopyrazino[1,2-a]indole-3-carboxamide is CCCC(NC(=O)c1cn2c(cc3c(OC)ccc(OC)c32)c(=O)n1CCCOCC)C(C)C.
What is the InChIKey of 2-(3-ethoxypropyl)-6,9-dimethoxy-N-(2-methylhexan-3-yl)-1-oxopyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is WEQOUOSQZMNBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O5/c1-7-10-19(17(3)4)27-25(30)21-16-29-20(26(31)28(21)13-9-14-34-8-2)15-18-22(32-5)11-12-23(33-6)24(18)29/h11-12,15-17,19H,7-10,13-14H2,1-6H3,(H,27,30).
What are the key properties of 2-(3-ethoxypropyl)-6,9-dimethoxy-N-(2-methylhexan-3-yl)-1-oxopyrazino[1,2-a]indole-3-carboxamide?
2-(3-ethoxypropyl)-6,9-dimethoxy-N-(2-methylhexan-3-yl)-1-oxopyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 471.60 g/mol, XLogP of 4.25, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropyl)-6,9-dimethoxy-N-(2-methylhexan-3-yl)-1-oxopyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 71220177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).