tert-butyl 4-[1-[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]-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

C35H44N10O6 — CID 146328086

IUPACtert-butyl 4-[1-[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]-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCOCCOc1ccc(N2CCN(C(=O)C(C3CCN(C(=O)OC(C)(C)C)CC3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C35H44N10O6/c1-35(2,3)51-34(47)43-13-11-23(12-14-43)28(32(46)42-17-15-41(16-18-42)24-7-9-25(10-8-24)49-21-20-48-4)44-31-26(22-37-44)30-38-29(27-6-5-19-50-27)40-45(30)33(36)39-31/h5-10,19,22-23,28H,11-18,20-21H2,1-4H3,(H2,36,39)
InChIKeyGCPBZMDCHRVPQV-UHFFFAOYSA-N
MW700.80 g/mol
LogP3.88
Rot. Bonds9

About tert-butyl 4-[1-[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]-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[1-[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]-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 146328086) has the molecular formula C35H44N10O6 and a molecular weight of 700.80 g/mol. Its IUPAC name is tert-butyl 4-[1-[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]-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[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]-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID146328086
Molecular FormulaC35H44N10O6
Molecular Weight700.80 g/mol
Exact Mass700.34
IUPAC Nametert-butyl 4-[1-[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]-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCOCCOc1ccc(N2CCN(C(=O)C(C3CCN(C(=O)OC(C)(C)C)CC3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C35H44N10O6/c1-35(2,3)51-34(47)43-13-11-23(12-14-43)28(32(46)42-17-15-41(16-18-42)24-7-9-25(10-8-24)49-21-20-48-4)44-31-26(22-37-44)30-38-29(27-6-5-19-50-27)40-45(30)33(36)39-31/h5-10,19,22-23,28H,11-18,20-21H2,1-4H3,(H2,36,39)
InChIKeyGCPBZMDCHRVPQV-UHFFFAOYSA-N
XLogP3.88
TPSA171.61 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.80
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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 4-[1-[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]-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[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]-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[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]-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (CID 146328086) is tert-butyl 4-[1-[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]-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[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]-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[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]-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is COCCOc1ccc(N2CCN(C(=O)C(C3CCN(C(=O)OC(C)(C)C)CC3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1.
What is the InChIKey of tert-butyl 4-[1-[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]-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is GCPBZMDCHRVPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N10O6/c1-35(2,3)51-34(47)43-13-11-23(12-14-43)28(32(46)42-17-15-41(16-18-42)24-7-9-25(10-8-24)49-21-20-48-4)44-31-26(22-37-44)30-38-29(27-6-5-19-50-27)40-45(30)33(36)39-31/h5-10,19,22-23,28H,11-18,20-21H2,1-4H3,(H2,36,39).
What are the key properties of tert-butyl 4-[1-[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]-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[1-[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]-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 700.80 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[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]-2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 146328086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).