N,3-dimethyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide

C24H30N6O2 — CID 46864775

IUPACN,3-dimethyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)c(C)c1
InChIInChI=1S/C24H30N6O2/c1-16-12-18(23(31)25-2)5-6-20(16)29-10-8-28(9-11-29)15-17-13-19-22(26-14-17)30-7-3-4-21(30)24(32)27-19/h5-6,12-14,21H,3-4,7-11,15H2,1-2H3,(H,25,31)(H,27,32)/t21-/m0/s1
InChIKeyRPZZZHOVIFMRSR-NRFANRHFSA-N
MW434.54 g/mol
LogP1.99
Rot. Bonds4

About N,3-dimethyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide

N,3-dimethyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 46864775) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is N,3-dimethyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN,3-dimethyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide
PubChem CID46864775
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC NameN,3-dimethyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)c(C)c1
InChIInChI=1S/C24H30N6O2/c1-16-12-18(23(31)25-2)5-6-20(16)29-10-8-28(9-11-29)15-17-13-19-22(26-14-17)30-7-3-4-21(30)24(32)27-19/h5-6,12-14,21H,3-4,7-11,15H2,1-2H3,(H,25,31)(H,27,32)/t21-/m0/s1
InChIKeyRPZZZHOVIFMRSR-NRFANRHFSA-N
XLogP1.99
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N,3-dimethyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N,3-dimethyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide (CID 46864775) is N,3-dimethyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N,3-dimethyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N,3-dimethyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide is CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)c(C)c1.
What is the InChIKey of N,3-dimethyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide?
The InChIKey is RPZZZHOVIFMRSR-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-16-12-18(23(31)25-2)5-6-20(16)29-10-8-28(9-11-29)15-17-13-19-22(26-14-17)30-7-3-4-21(30)24(32)27-19/h5-6,12-14,21H,3-4,7-11,15H2,1-2H3,(H,25,31)(H,27,32)/t21-/m0/s1.
What are the key properties of N,3-dimethyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide?
N,3-dimethyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 434.54 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 46864775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).