ethyl 2-[4-[[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate

C28H30N8O4 — CID 11203547

IUPACethyl 2-[4-[[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)Nc2nc3nn(CC4CCCCC4)cc3c3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C28H30N8O4/c1-2-39-23(37)15-18-10-12-20(13-11-18)29-28(38)32-27-31-24-21(17-35(33-24)16-19-7-4-3-5-8-19)26-30-25(34-36(26)27)22-9-6-14-40-22/h6,9-14,17,19H,2-5,7-8,15-16H2,1H3,(H2,29,31,32,33,38)
InChIKeyAGNCVKHAYLNUQN-UHFFFAOYSA-N
MW542.60 g/mol
LogP5.06
Rot. Bonds8

About ethyl 2-[4-[[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate

ethyl 2-[4-[[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate (PubChem CID 11203547) has the molecular formula C28H30N8O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is ethyl 2-[4-[[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate
PubChem CID11203547
Molecular FormulaC28H30N8O4
Molecular Weight542.60 g/mol
Exact Mass542.24
IUPAC Nameethyl 2-[4-[[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)Nc2nc3nn(CC4CCCCC4)cc3c3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C28H30N8O4/c1-2-39-23(37)15-18-10-12-20(13-11-18)29-28(38)32-27-31-24-21(17-35(33-24)16-19-7-4-3-5-8-19)26-30-25(34-36(26)27)22-9-6-14-40-22/h6,9-14,17,19H,2-5,7-8,15-16H2,1H3,(H2,29,31,32,33,38)
InChIKeyAGNCVKHAYLNUQN-UHFFFAOYSA-N
XLogP5.06
TPSA141.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[4-[[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate (CID 11203547) is ethyl 2-[4-[[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)Nc2nc3nn(CC4CCCCC4)cc3c3nc(-c4ccco4)nn23)cc1.
What is the InChIKey of ethyl 2-[4-[[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate?
The InChIKey is AGNCVKHAYLNUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O4/c1-2-39-23(37)15-18-10-12-20(13-11-18)29-28(38)32-27-31-24-21(17-35(33-24)16-19-7-4-3-5-8-19)26-30-25(34-36(26)27)22-9-6-14-40-22/h6,9-14,17,19H,2-5,7-8,15-16H2,1H3,(H2,29,31,32,33,38).
What are the key properties of ethyl 2-[4-[[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate?
ethyl 2-[4-[[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate has a molecular weight of 542.60 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate is sourced from PubChem (CID 11203547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).