ethyl 4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzoate

C25H31N5O3 — CID 58324502

IUPACethyl 4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCCN43)CC2)cc1
InChIInChI=1S/C25H31N5O3/c1-2-33-25(32)19-6-8-20(9-7-19)29-13-11-28(12-14-29)17-18-15-21-23(26-16-18)30-10-4-3-5-22(30)24(31)27-21/h6-9,15-16,22H,2-5,10-14,17H2,1H3,(H,27,31)/t22-/m0/s1
InChIKeyGIQIANZAUKMHHW-QFIPXVFZSA-N
MW449.56 g/mol
LogP2.89
Rot. Bonds5

About ethyl 4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzoate

ethyl 4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzoate (PubChem CID 58324502) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is ethyl 4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzoate
PubChem CID58324502
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Nameethyl 4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCCN43)CC2)cc1
InChIInChI=1S/C25H31N5O3/c1-2-33-25(32)19-6-8-20(9-7-19)29-13-11-28(12-14-29)17-18-15-21-23(26-16-18)30-10-4-3-5-22(30)24(31)27-21/h6-9,15-16,22H,2-5,10-14,17H2,1H3,(H,27,31)/t22-/m0/s1
InChIKeyGIQIANZAUKMHHW-QFIPXVFZSA-N
XLogP2.89
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzoate (CID 58324502) is ethyl 4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCCN43)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzoate?
The InChIKey is GIQIANZAUKMHHW-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-2-33-25(32)19-6-8-20(9-7-19)29-13-11-28(12-14-29)17-18-15-21-23(26-16-18)30-10-4-3-5-22(30)24(31)27-21/h6-9,15-16,22H,2-5,10-14,17H2,1H3,(H,27,31)/t22-/m0/s1.
What are the key properties of ethyl 4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzoate?
ethyl 4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzoate has a molecular weight of 449.56 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 58324502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).