4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide

C25H32N6O2 — CID 76760523

IUPAC4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)C3CCCN43)CC2)cc1
InChIInChI=1S/C25H32N6O2/c1-17(2)27-24(32)19-5-7-20(8-6-19)30-12-10-29(11-13-30)16-18-14-21-23(26-15-18)31-9-3-4-22(31)25(33)28-21/h5-8,14-15,17,22H,3-4,9-13,16H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyDUYXSWHPKVYAGO-UHFFFAOYSA-N
MW448.57 g/mol
LogP2.46
Rot. Bonds5

About 4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide

4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide (PubChem CID 76760523) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide
PubChem CID76760523
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)C3CCCN43)CC2)cc1
InChIInChI=1S/C25H32N6O2/c1-17(2)27-24(32)19-5-7-20(8-6-19)30-12-10-29(11-13-30)16-18-14-21-23(26-15-18)31-9-3-4-22(31)25(33)28-21/h5-8,14-15,17,22H,3-4,9-13,16H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyDUYXSWHPKVYAGO-UHFFFAOYSA-N
XLogP2.46
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide (CID 76760523) is 4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)C3CCCN43)CC2)cc1.
What is the InChIKey of 4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide?
The InChIKey is DUYXSWHPKVYAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-17(2)27-24(32)19-5-7-20(8-6-19)30-12-10-29(11-13-30)16-18-14-21-23(26-15-18)31-9-3-4-22(31)25(33)28-21/h5-8,14-15,17,22H,3-4,9-13,16H2,1-2H3,(H,27,32)(H,28,33).
What are the key properties of 4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide?
4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide has a molecular weight of 448.57 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 76760523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).