ethyl 2-[4-[[4-(furan-2-yl)-11-(3-methylbutyl)-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

C26H28N8O4 — CID 11214486

IUPACethyl 2-[4-[[4-(furan-2-yl)-11-(3-methylbutyl)-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(CCC(C)C)cc3c3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C26H28N8O4/c1-4-37-21(35)14-17-7-9-18(10-8-17)27-26(36)30-25-29-22-19(15-33(31-22)12-11-16(2)3)24-28-23(32-34(24)25)20-6-5-13-38-20/h5-10,13,15-16H,4,11-12,14H2,1-3H3,(H2,27,29,30,31,36)
InChIKeyVBYGSSNTPQTJHH-UHFFFAOYSA-N
MW516.56 g/mol
LogP4.53
Rot. Bonds9

About ethyl 2-[4-[[4-(furan-2-yl)-11-(3-methylbutyl)-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-[[4-(furan-2-yl)-11-(3-methylbutyl)-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 11214486) has the molecular formula C26H28N8O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is ethyl 2-[4-[[4-(furan-2-yl)-11-(3-methylbutyl)-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-[[4-(furan-2-yl)-11-(3-methylbutyl)-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 CID11214486
Molecular FormulaC26H28N8O4
Molecular Weight516.56 g/mol
Exact Mass516.22
IUPAC Nameethyl 2-[4-[[4-(furan-2-yl)-11-(3-methylbutyl)-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(CCC(C)C)cc3c3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C26H28N8O4/c1-4-37-21(35)14-17-7-9-18(10-8-17)27-26(36)30-25-29-22-19(15-33(31-22)12-11-16(2)3)24-28-23(32-34(24)25)20-6-5-13-38-20/h5-10,13,15-16H,4,11-12,14H2,1-3H3,(H2,27,29,30,31,36)
InChIKeyVBYGSSNTPQTJHH-UHFFFAOYSA-N
XLogP4.53
TPSA141.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[4-[[4-(furan-2-yl)-11-(3-methylbutyl)-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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Related Compounds

Preladenant
CID 10117987
2-(2-Furanyl)-7-(2-phenylethyl)-7H-pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c)pyrimidin-5-amine
CID 176408
7H-pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c)pyrimidin-5-amine, 2-(2-furanyl)-7-(3-(4-methoxyphenyl)propyl)-
CID 10668061
CID 9912318
CID 9912318
Mre 3008-F20
CID 5310960
(11C)Sch 442416
CID 11794633
2-(2-Furanyl)-7-(3-phenylpropyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 9798914
1-[4-(Furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea
CID 9801343
1-(3-Chlorophenyl)-3-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea
CID 9822747
1-[4-(Furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea;hydrochloride
CID 9887858
5-[[(4-Pyridyl)-amino]carbonyl]amino-8-methyl-2-(2-furyl)-pyrazolo[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidine
CID 9887859
1-(3-Chlorophenyl)-3-[4-(furan-2-yl)-11-propyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]urea
CID 9910926

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-(furan-2-yl)-11-(3-methylbutyl)-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-[[4-(furan-2-yl)-11-(3-methylbutyl)-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 11214486) is ethyl 2-[4-[[4-(furan-2-yl)-11-(3-methylbutyl)-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-[[4-(furan-2-yl)-11-(3-methylbutyl)-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-[[4-(furan-2-yl)-11-(3-methylbutyl)-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(CCC(C)C)cc3c3nc(-c4ccco4)nn23)cc1.
What is the InChIKey of ethyl 2-[4-[[4-(furan-2-yl)-11-(3-methylbutyl)-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 VBYGSSNTPQTJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O4/c1-4-37-21(35)14-17-7-9-18(10-8-17)27-26(36)30-25-29-22-19(15-33(31-22)12-11-16(2)3)24-28-23(32-34(24)25)20-6-5-13-38-20/h5-10,13,15-16H,4,11-12,14H2,1-3H3,(H2,27,29,30,31,36).
What are the key properties of ethyl 2-[4-[[4-(furan-2-yl)-11-(3-methylbutyl)-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-[[4-(furan-2-yl)-11-(3-methylbutyl)-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 516.56 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-(furan-2-yl)-11-(3-methylbutyl)-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 11214486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).