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-[(2S)-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazin-1-yl]-2-phenylethanone

C32H33N9O4 — CID 146327696

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-[(2S)-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazin-1-yl]-2-phenylethanone
SMILESCOCCOc1ccc(N2CCN(C(=O)C(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)[C@@H](C)C2)cc1
InChIInChI=1S/C32H33N9O4/c1-21-20-38(23-10-12-24(13-11-23)44-18-17-43-2)14-15-39(21)31(42)27(22-7-4-3-5-8-22)40-30-25(19-34-40)29-35-28(26-9-6-16-45-26)37-41(29)32(33)36-30/h3-13,16,19,21,27H,14-15,17-18,20H2,1-2H3,(H2,33,36)/t21-,27?/m0/s1
InChIKeyBTFYEIOIXLTCKZ-LWAJAQLZSA-N
MW607.68 g/mol
LogP3.67
Rot. Bonds9

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-[(2S)-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazin-1-yl]-2-phenylethanone

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-[(2S)-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazin-1-yl]-2-phenylethanone (PubChem CID 146327696) 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(9),2,4,7,11-pentaen-10-yl]-1-[(2S)-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazin-1-yl]-2-phenylethanone.

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-[(2S)-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazin-1-yl]-2-phenylethanone
PubChem CID146327696
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(9),2,4,7,11-pentaen-10-yl]-1-[(2S)-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazin-1-yl]-2-phenylethanone
SMILESCOCCOc1ccc(N2CCN(C(=O)C(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)[C@@H](C)C2)cc1
InChIInChI=1S/C32H33N9O4/c1-21-20-38(23-10-12-24(13-11-23)44-18-17-43-2)14-15-39(21)31(42)27(22-7-4-3-5-8-22)40-30-25(19-34-40)29-35-28(26-9-6-16-45-26)37-41(29)32(33)36-30/h3-13,16,19,21,27H,14-15,17-18,20H2,1-2H3,(H2,33,36)/t21-,27?/m0/s1
InChIKeyBTFYEIOIXLTCKZ-LWAJAQLZSA-N
XLogP3.67
TPSA142.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.68
LogP ≤ 53.67
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(9),2,4,7,11-pentaen-10-yl]-1-[(2S)-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazin-1-yl]-2-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(2S)-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazin-1-yl]-2-phenylethanone?
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-[(2S)-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazin-1-yl]-2-phenylethanone (CID 146327696) 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-[(2S)-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazin-1-yl]-2-phenylethanone.
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-[(2S)-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazin-1-yl]-2-phenylethanone?
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-[(2S)-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazin-1-yl]-2-phenylethanone is COCCOc1ccc(N2CCN(C(=O)C(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)[C@@H](C)C2)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-[(2S)-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazin-1-yl]-2-phenylethanone?
The InChIKey is BTFYEIOIXLTCKZ-LWAJAQLZSA-N. The full InChI is InChI=1S/C32H33N9O4/c1-21-20-38(23-10-12-24(13-11-23)44-18-17-43-2)14-15-39(21)31(42)27(22-7-4-3-5-8-22)40-30-25(19-34-40)29-35-28(26-9-6-16-45-26)37-41(29)32(33)36-30/h3-13,16,19,21,27H,14-15,17-18,20H2,1-2H3,(H2,33,36)/t21-,27?/m0/s1.
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-[(2S)-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazin-1-yl]-2-phenylethanone?
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-[(2S)-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazin-1-yl]-2-phenylethanone has a molecular weight of 607.68 g/mol, XLogP of 3.67, 9 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(9),2,4,7,11-pentaen-10-yl]-1-[(2S)-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 146327696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).