2-(1,3-benzodioxol-5-yl)-N-[12-(ethylamino)-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide

C22H20N8O4 — CID 11091783

IUPAC2-(1,3-benzodioxol-5-yl)-N-[12-(ethylamino)-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide
SMILESCCNc1c2c(nc(NC(=O)Cc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)nn1C
InChIInChI=1S/C22H20N8O4/c1-3-23-20-17-19(27-29(20)2)26-22(30-21(17)25-18(28-30)14-5-4-8-32-14)24-16(31)10-12-6-7-13-15(9-12)34-11-33-13/h4-9,23H,3,10-11H2,1-2H3,(H,24,26,27,31)
InChIKeyLFBRGRYXSNFOQV-UHFFFAOYSA-N
MW460.45 g/mol
LogP2.61
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-N-[12-(ethylamino)-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[12-(ethylamino)-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide (PubChem CID 11091783) has the molecular formula C22H20N8O4 and a molecular weight of 460.45 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[12-(ethylamino)-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[12-(ethylamino)-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide
PubChem CID11091783
Molecular FormulaC22H20N8O4
Molecular Weight460.45 g/mol
Exact Mass460.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[12-(ethylamino)-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide
SMILESCCNc1c2c(nc(NC(=O)Cc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)nn1C
InChIInChI=1S/C22H20N8O4/c1-3-23-20-17-19(27-29(20)2)26-22(30-21(17)25-18(28-30)14-5-4-8-32-14)24-16(31)10-12-6-7-13-15(9-12)34-11-33-13/h4-9,23H,3,10-11H2,1-2H3,(H,24,26,27,31)
InChIKeyLFBRGRYXSNFOQV-UHFFFAOYSA-N
XLogP2.61
TPSA133.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-(1,3-benzodioxol-5-yl)-N-[12-(ethylamino)-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[12-(ethylamino)-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[12-(ethylamino)-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide (CID 11091783) is 2-(1,3-benzodioxol-5-yl)-N-[12-(ethylamino)-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[12-(ethylamino)-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[12-(ethylamino)-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide is CCNc1c2c(nc(NC(=O)Cc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)nn1C.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[12-(ethylamino)-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide?
The InChIKey is LFBRGRYXSNFOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O4/c1-3-23-20-17-19(27-29(20)2)26-22(30-21(17)25-18(28-30)14-5-4-8-32-14)24-16(31)10-12-6-7-13-15(9-12)34-11-33-13/h4-9,23H,3,10-11H2,1-2H3,(H,24,26,27,31).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[12-(ethylamino)-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[12-(ethylamino)-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide has a molecular weight of 460.45 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[12-(ethylamino)-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide is sourced from PubChem (CID 11091783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).