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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone

C32H33N9O5 — CID 146327783

IUPAC2-[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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOCCOc1ccc(N2CCN(C(=O)C(c3ccccc3OC)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C32H33N9O5/c1-43-18-19-45-22-11-9-21(10-12-22)38-13-15-39(16-14-38)31(42)27(23-6-3-4-7-25(23)44-2)40-30-24(20-34-40)29-35-28(26-8-5-17-46-26)37-41(29)32(33)36-30/h3-12,17,20,27H,13-16,18-19H2,1-2H3,(H2,33,36)
InChIKeyRAROCUNTKNIBJI-UHFFFAOYSA-N
MW623.67 g/mol
LogP3.29
Rot. Bonds10

About 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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone

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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone (PubChem CID 146327783) has the molecular formula C32H33N9O5 and a molecular weight of 623.67 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(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
PubChem CID146327783
Molecular FormulaC32H33N9O5
Molecular Weight623.67 g/mol
Exact Mass623.26
IUPAC Name2-[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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOCCOc1ccc(N2CCN(C(=O)C(c3ccccc3OC)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C32H33N9O5/c1-43-18-19-45-22-11-9-21(10-12-22)38-13-15-39(16-14-38)31(42)27(23-6-3-4-7-25(23)44-2)40-30-24(20-34-40)29-35-28(26-8-5-17-46-26)37-41(29)32(33)36-30/h3-12,17,20,27H,13-16,18-19H2,1-2H3,(H2,33,36)
InChIKeyRAROCUNTKNIBJI-UHFFFAOYSA-N
XLogP3.29
TPSA151.30 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.67
LogP ≤ 53.29
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone?
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(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone (CID 146327783) is 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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone.
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(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone?
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(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone is COCCOc1ccc(N2CCN(C(=O)C(c3ccccc3OC)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)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(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone?
The InChIKey is RAROCUNTKNIBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N9O5/c1-43-18-19-45-22-11-9-21(10-12-22)38-13-15-39(16-14-38)31(42)27(23-6-3-4-7-25(23)44-2)40-30-24(20-34-40)29-35-28(26-8-5-17-46-26)37-41(29)32(33)36-30/h3-12,17,20,27H,13-16,18-19H2,1-2H3,(H2,33,36).
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(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone?
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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone has a molecular weight of 623.67 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 13 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(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 146327783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).