2-[7-amino-4-[4-[1-(dimethylamino)-2-(4-piperazin-1-ylphenoxy)ethyl]furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]propan-1-one

C41H53N13O4 — CID 146328176

IUPAC2-[7-amino-4-[4-[1-(dimethylamino)-2-(4-piperazin-1-ylphenoxy)ethyl]furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCN(c2ccc(OCCN(C)C)cc2)CC1)n1cc2c(nc(N)n3nc(-c4cc(C(COc5ccc(N6CCNCC6)cc5)N(C)C)co4)nc23)n1
InChIInChI=1S/C41H53N13O4/c1-28(40(55)52-20-18-51(19-21-52)31-6-10-32(11-7-31)56-23-22-48(2)3)53-25-34-37(46-53)45-41(42)54-39(34)44-38(47-54)36-24-29(26-58-36)35(49(4)5)27-57-33-12-8-30(9-13-33)50-16-14-43-15-17-50/h6-13,24-26,28,35,43H,14-23,27H2,1-5H3,(H2,42,45,46)
InChIKeyGNKAVHPCYZCMLA-UHFFFAOYSA-N
MW791.96 g/mol
LogP3.26
Rot. Bonds14

About 2-[7-amino-4-[4-[1-(dimethylamino)-2-(4-piperazin-1-ylphenoxy)ethyl]furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]propan-1-one

2-[7-amino-4-[4-[1-(dimethylamino)-2-(4-piperazin-1-ylphenoxy)ethyl]furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]propan-1-one (PubChem CID 146328176) has the molecular formula C41H53N13O4 and a molecular weight of 791.96 g/mol. Its IUPAC name is 2-[7-amino-4-[4-[1-(dimethylamino)-2-(4-piperazin-1-ylphenoxy)ethyl]furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-[7-amino-4-[4-[1-(dimethylamino)-2-(4-piperazin-1-ylphenoxy)ethyl]furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]propan-1-one
PubChem CID146328176
Molecular FormulaC41H53N13O4
Molecular Weight791.96 g/mol
Exact Mass791.43
IUPAC Name2-[7-amino-4-[4-[1-(dimethylamino)-2-(4-piperazin-1-ylphenoxy)ethyl]furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCN(c2ccc(OCCN(C)C)cc2)CC1)n1cc2c(nc(N)n3nc(-c4cc(C(COc5ccc(N6CCNCC6)cc5)N(C)C)co4)nc23)n1
InChIInChI=1S/C41H53N13O4/c1-28(40(55)52-20-18-51(19-21-52)31-6-10-32(11-7-31)56-23-22-48(2)3)53-25-34-37(46-53)45-41(42)54-39(34)44-38(47-54)36-24-29(26-58-36)35(49(4)5)27-57-33-12-8-30(9-13-33)50-16-14-43-15-17-50/h6-13,24-26,28,35,43H,14-23,27H2,1-5H3,(H2,42,45,46)
InChIKeyGNKAVHPCYZCMLA-UHFFFAOYSA-N
XLogP3.26
TPSA163.82 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.96
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[7-amino-4-[4-[1-(dimethylamino)-2-(4-piperazin-1-ylphenoxy)ethyl]furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-amino-4-[4-[1-(dimethylamino)-2-(4-piperazin-1-ylphenoxy)ethyl]furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-[7-amino-4-[4-[1-(dimethylamino)-2-(4-piperazin-1-ylphenoxy)ethyl]furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]propan-1-one (CID 146328176) is 2-[7-amino-4-[4-[1-(dimethylamino)-2-(4-piperazin-1-ylphenoxy)ethyl]furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-[7-amino-4-[4-[1-(dimethylamino)-2-(4-piperazin-1-ylphenoxy)ethyl]furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-[7-amino-4-[4-[1-(dimethylamino)-2-(4-piperazin-1-ylphenoxy)ethyl]furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]propan-1-one is CC(C(=O)N1CCN(c2ccc(OCCN(C)C)cc2)CC1)n1cc2c(nc(N)n3nc(-c4cc(C(COc5ccc(N6CCNCC6)cc5)N(C)C)co4)nc23)n1.
What is the InChIKey of 2-[7-amino-4-[4-[1-(dimethylamino)-2-(4-piperazin-1-ylphenoxy)ethyl]furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is GNKAVHPCYZCMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N13O4/c1-28(40(55)52-20-18-51(19-21-52)31-6-10-32(11-7-31)56-23-22-48(2)3)53-25-34-37(46-53)45-41(42)54-39(34)44-38(47-54)36-24-29(26-58-36)35(49(4)5)27-57-33-12-8-30(9-13-33)50-16-14-43-15-17-50/h6-13,24-26,28,35,43H,14-23,27H2,1-5H3,(H2,42,45,46).
What are the key properties of 2-[7-amino-4-[4-[1-(dimethylamino)-2-(4-piperazin-1-ylphenoxy)ethyl]furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]propan-1-one?
2-[7-amino-4-[4-[1-(dimethylamino)-2-(4-piperazin-1-ylphenoxy)ethyl]furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 791.96 g/mol, XLogP of 3.26, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-amino-4-[4-[1-(dimethylamino)-2-(4-piperazin-1-ylphenoxy)ethyl]furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 146328176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).