tert-butyl 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetate

C38H52N10O9 — CID 162677683

IUPACtert-butyl 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCC(C)(C)OC(=O)COCCOCCOCCOCCNC(=O)COc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C38H52N10O9/c1-38(2,3)57-33(50)27-54-24-23-53-22-21-52-20-19-51-18-10-40-32(49)26-56-29-8-6-28(7-9-29)46-14-11-45(12-15-46)13-16-47-35-30(25-41-47)36-42-34(31-5-4-17-55-31)44-48(36)37(39)43-35/h4-9,17,25H,10-16,18-24,26-27H2,1-3H3,(H2,39,43)(H,40,49)
InChIKeyBIWDHFUPTSCUTC-UHFFFAOYSA-N
MW792.89 g/mol
LogP2.04
Rot. Bonds22

About tert-butyl 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetate

tert-butyl 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetate (PubChem CID 162677683) has the molecular formula C38H52N10O9 and a molecular weight of 792.89 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetate
PubChem CID162677683
Molecular FormulaC38H52N10O9
Molecular Weight792.89 g/mol
Exact Mass792.39
IUPAC Nametert-butyl 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCC(C)(C)OC(=O)COCCOCCOCCOCCNC(=O)COc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C38H52N10O9/c1-38(2,3)57-33(50)27-54-24-23-53-22-21-52-20-19-51-18-10-40-32(49)26-56-29-8-6-28(7-9-29)46-14-11-45(12-15-46)13-16-47-35-30(25-41-47)36-42-34(31-5-4-17-55-31)44-48(36)37(39)43-35/h4-9,17,25H,10-16,18-24,26-27H2,1-3H3,(H2,39,43)(H,40,49)
InChIKeyBIWDHFUPTSCUTC-UHFFFAOYSA-N
XLogP2.04
TPSA208.09 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.89
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

Preladenant
CID 10117987
CID 9912318
CID 9912318
Mre 3008-F20
CID 5310960
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-[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-[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-phenylurea
CID 9929470
5-[[(4-Methoxyphenyl)amino]carbonyl]amino-8-ethyl-2-(2-furyl)-pyrazolo[4,3-e]1,2,4-triazolo[1,5-c]pyrimidine
CID 9953799
8-(Furan-2-yl)-3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 10278807
1-[11-Butyl-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]-3-(4-methoxyphenyl)urea
CID 10623248
1-[4-(Furan-2-yl)-11-prop-2-enyl-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 10765059
1-(2-(furan-2-yl)-8-phenethyl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-(4-methoxyphenyl)urea
CID 10791347

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetate (CID 162677683) is tert-butyl 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetate is CC(C)(C)OC(=O)COCCOCCOCCOCCNC(=O)COc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1.
What is the InChIKey of tert-butyl 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The InChIKey is BIWDHFUPTSCUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N10O9/c1-38(2,3)57-33(50)27-54-24-23-53-22-21-52-20-19-51-18-10-40-32(49)26-56-29-8-6-28(7-9-29)46-14-11-45(12-15-46)13-16-47-35-30(25-41-47)36-42-34(31-5-4-17-55-31)44-48(36)37(39)43-35/h4-9,17,25H,10-16,18-24,26-27H2,1-3H3,(H2,39,43)(H,40,49).
What are the key properties of tert-butyl 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
tert-butyl 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 792.89 g/mol, XLogP of 2.04, 22 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 162677683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).