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(12),2,4,7,9-pentaen-11-yl]propanoyl]piperazin-1-yl]phenoxy]ethyl]isoindole-1,3-dione

C33H30N10O5 — CID 146328056

IUPAC2-[2-[4-[4-[2-[7-amino-4-(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]propanoyl]piperazin-1-yl]phenoxy]ethyl]isoindole-1,3-dione
SMILESCC(C(=O)N1CCN(c2ccc(OCCN3C(=O)c4ccccc4C3=O)cc2)CC1)n1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C33H30N10O5/c1-20(42-19-25-27(37-42)36-33(34)43-29(25)35-28(38-43)26-7-4-17-48-26)30(44)40-14-12-39(13-15-40)21-8-10-22(11-9-21)47-18-16-41-31(45)23-5-2-3-6-24(23)32(41)46/h2-11,17,19-20H,12-16,18H2,1H3,(H2,34,36,37)
InChIKeyONEAXVBIKUPEAA-UHFFFAOYSA-N
MW646.67 g/mol
LogP2.90
Rot. Bonds8

About 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(12),2,4,7,9-pentaen-11-yl]propanoyl]piperazin-1-yl]phenoxy]ethyl]isoindole-1,3-dione

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(12),2,4,7,9-pentaen-11-yl]propanoyl]piperazin-1-yl]phenoxy]ethyl]isoindole-1,3-dione (PubChem CID 146328056) has the molecular formula C33H30N10O5 and a molecular weight of 646.67 g/mol. Its IUPAC name is 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(12),2,4,7,9-pentaen-11-yl]propanoyl]piperazin-1-yl]phenoxy]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[4-[2-[7-amino-4-(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]propanoyl]piperazin-1-yl]phenoxy]ethyl]isoindole-1,3-dione
PubChem CID146328056
Molecular FormulaC33H30N10O5
Molecular Weight646.67 g/mol
Exact Mass646.24
IUPAC Name2-[2-[4-[4-[2-[7-amino-4-(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]propanoyl]piperazin-1-yl]phenoxy]ethyl]isoindole-1,3-dione
SMILESCC(C(=O)N1CCN(c2ccc(OCCN3C(=O)c4ccccc4C3=O)cc2)CC1)n1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C33H30N10O5/c1-20(42-19-25-27(37-42)36-33(34)43-29(25)35-28(38-43)26-7-4-17-48-26)30(44)40-14-12-39(13-15-40)21-8-10-22(11-9-21)47-18-16-41-31(45)23-5-2-3-6-24(23)32(41)46/h2-11,17,19-20H,12-16,18H2,1H3,(H2,34,36,37)
InChIKeyONEAXVBIKUPEAA-UHFFFAOYSA-N
XLogP2.90
TPSA170.22 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.67
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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(12),2,4,7,9-pentaen-11-yl]propanoyl]piperazin-1-yl]phenoxy]ethyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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(12),2,4,7,9-pentaen-11-yl]propanoyl]piperazin-1-yl]phenoxy]ethyl]isoindole-1,3-dione?
The IUPAC name of 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(12),2,4,7,9-pentaen-11-yl]propanoyl]piperazin-1-yl]phenoxy]ethyl]isoindole-1,3-dione (CID 146328056) is 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(12),2,4,7,9-pentaen-11-yl]propanoyl]piperazin-1-yl]phenoxy]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 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(12),2,4,7,9-pentaen-11-yl]propanoyl]piperazin-1-yl]phenoxy]ethyl]isoindole-1,3-dione?
The canonical SMILES for 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(12),2,4,7,9-pentaen-11-yl]propanoyl]piperazin-1-yl]phenoxy]ethyl]isoindole-1,3-dione is CC(C(=O)N1CCN(c2ccc(OCCN3C(=O)c4ccccc4C3=O)cc2)CC1)n1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of 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(12),2,4,7,9-pentaen-11-yl]propanoyl]piperazin-1-yl]phenoxy]ethyl]isoindole-1,3-dione?
The InChIKey is ONEAXVBIKUPEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N10O5/c1-20(42-19-25-27(37-42)36-33(34)43-29(25)35-28(38-43)26-7-4-17-48-26)30(44)40-14-12-39(13-15-40)21-8-10-22(11-9-21)47-18-16-41-31(45)23-5-2-3-6-24(23)32(41)46/h2-11,17,19-20H,12-16,18H2,1H3,(H2,34,36,37).
What are the key properties of 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(12),2,4,7,9-pentaen-11-yl]propanoyl]piperazin-1-yl]phenoxy]ethyl]isoindole-1,3-dione?
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(12),2,4,7,9-pentaen-11-yl]propanoyl]piperazin-1-yl]phenoxy]ethyl]isoindole-1,3-dione has a molecular weight of 646.67 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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(12),2,4,7,9-pentaen-11-yl]propanoyl]piperazin-1-yl]phenoxy]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 146328056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).