2-[2,6-dioxo-5-(oxolan-2-ylmethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methylpropyl)acetamide

C25H29N5O4 — CID 46138134

IUPAC2-[2,6-dioxo-5-(oxolan-2-ylmethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)Cn1c2c(c(=O)n3nc(-c4ccccc4)cc13)CN(CC1CCCO1)C2=O
InChIInChI=1S/C25H29N5O4/c1-16(2)12-26-21(31)15-29-22-11-20(17-7-4-3-5-8-17)27-30(22)24(32)19-14-28(25(33)23(19)29)13-18-9-6-10-34-18/h3-5,7-8,11,16,18H,6,9-10,12-15H2,1-2H3,(H,26,31)
InChIKeyUKFUEPBSSXZFHH-UHFFFAOYSA-N
MW463.54 g/mol
LogP2.07
Rot. Bonds7

About 2-[2,6-dioxo-5-(oxolan-2-ylmethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methylpropyl)acetamide

2-[2,6-dioxo-5-(oxolan-2-ylmethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methylpropyl)acetamide (PubChem CID 46138134) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[2,6-dioxo-5-(oxolan-2-ylmethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[2,6-dioxo-5-(oxolan-2-ylmethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methylpropyl)acetamide
PubChem CID46138134
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name2-[2,6-dioxo-5-(oxolan-2-ylmethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)Cn1c2c(c(=O)n3nc(-c4ccccc4)cc13)CN(CC1CCCO1)C2=O
InChIInChI=1S/C25H29N5O4/c1-16(2)12-26-21(31)15-29-22-11-20(17-7-4-3-5-8-17)27-30(22)24(32)19-14-28(25(33)23(19)29)13-18-9-6-10-34-18/h3-5,7-8,11,16,18H,6,9-10,12-15H2,1-2H3,(H,26,31)
InChIKeyUKFUEPBSSXZFHH-UHFFFAOYSA-N
XLogP2.07
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2,6-dioxo-5-(oxolan-2-ylmethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methylpropyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dioxo-5-(oxolan-2-ylmethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[2,6-dioxo-5-(oxolan-2-ylmethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methylpropyl)acetamide (CID 46138134) is 2-[2,6-dioxo-5-(oxolan-2-ylmethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[2,6-dioxo-5-(oxolan-2-ylmethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[2,6-dioxo-5-(oxolan-2-ylmethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)Cn1c2c(c(=O)n3nc(-c4ccccc4)cc13)CN(CC1CCCO1)C2=O.
What is the InChIKey of 2-[2,6-dioxo-5-(oxolan-2-ylmethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is UKFUEPBSSXZFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-16(2)12-26-21(31)15-29-22-11-20(17-7-4-3-5-8-17)27-30(22)24(32)19-14-28(25(33)23(19)29)13-18-9-6-10-34-18/h3-5,7-8,11,16,18H,6,9-10,12-15H2,1-2H3,(H,26,31).
What are the key properties of 2-[2,6-dioxo-5-(oxolan-2-ylmethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methylpropyl)acetamide?
2-[2,6-dioxo-5-(oxolan-2-ylmethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 463.54 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dioxo-5-(oxolan-2-ylmethyl)-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 46138134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).