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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-3-phenylpropan-1-one

C32H33N9O4 — CID 146327892

IUPAC2-[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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCOCCOc1ccc(N2CCN(C(=O)C(Cc3ccccc3)n3cc4c(nc(N)n5nc(-c6ccco6)nc45)n3)CC2)cc1
InChIInChI=1S/C32H33N9O4/c1-43-18-19-44-24-11-9-23(10-12-24)38-13-15-39(16-14-38)31(42)26(20-22-6-3-2-4-7-22)40-21-25-28(36-40)35-32(33)41-30(25)34-29(37-41)27-8-5-17-45-27/h2-12,17,21,26H,13-16,18-20H2,1H3,(H2,33,35,36)
InChIKeySVUQUTXEZRRNIW-UHFFFAOYSA-N
MW607.68 g/mol
LogP3.47
Rot. Bonds10

About 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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-3-phenylpropan-1-one

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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 146327892) has the molecular formula C32H33N9O4 and a molecular weight of 607.68 g/mol. Its IUPAC name is 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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name2-[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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID146327892
Molecular FormulaC32H33N9O4
Molecular Weight607.68 g/mol
Exact Mass607.27
IUPAC Name2-[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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCOCCOc1ccc(N2CCN(C(=O)C(Cc3ccccc3)n3cc4c(nc(N)n5nc(-c6ccco6)nc45)n3)CC2)cc1
InChIInChI=1S/C32H33N9O4/c1-43-18-19-44-24-11-9-23(10-12-24)38-13-15-39(16-14-38)31(42)26(20-22-6-3-2-4-7-22)40-21-25-28(36-40)35-32(33)41-30(25)34-29(37-41)27-8-5-17-45-27/h2-12,17,21,26H,13-16,18-20H2,1H3,(H2,33,35,36)
InChIKeySVUQUTXEZRRNIW-UHFFFAOYSA-N
XLogP3.47
TPSA142.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.68
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-3-phenylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-3-phenylpropan-1-one (CID 146327892) is 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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-3-phenylpropan-1-one is COCCOc1ccc(N2CCN(C(=O)C(Cc3ccccc3)n3cc4c(nc(N)n5nc(-c6ccco6)nc45)n3)CC2)cc1.
What is the InChIKey of 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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is SVUQUTXEZRRNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N9O4/c1-43-18-19-44-24-11-9-23(10-12-24)38-13-15-39(16-14-38)31(42)26(20-22-6-3-2-4-7-22)40-21-25-28(36-40)35-32(33)41-30(25)34-29(37-41)27-8-5-17-45-27/h2-12,17,21,26H,13-16,18-20H2,1H3,(H2,33,35,36).
What are the key properties of 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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-3-phenylpropan-1-one?
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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 607.68 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 146327892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).