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]-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-phenylpropanamide

C34H38N10O4 — CID 146186378

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]-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-phenylpropanamide
SMILESCOCCOc1ccc(N2CCN(CCNC(=O)C(C)(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C34H38N10O4/c1-34(24-7-4-3-5-8-24,44-31-27(23-37-44)30-38-29(28-9-6-20-48-28)40-43(30)33(35)39-31)32(45)36-14-15-41-16-18-42(19-17-41)25-10-12-26(13-11-25)47-22-21-46-2/h3-13,20,23H,14-19,21-22H2,1-2H3,(H2,35,39)(H,36,45)
InChIKeyZTTFARHAZTYTHD-UHFFFAOYSA-N
MW650.74 g/mol
LogP3.04
Rot. Bonds12

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]-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-phenylpropanamide

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]-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-phenylpropanamide (PubChem CID 146186378) has the molecular formula C34H38N10O4 and a molecular weight of 650.74 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]-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-phenylpropanamide.

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]-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-phenylpropanamide
PubChem CID146186378
Molecular FormulaC34H38N10O4
Molecular Weight650.74 g/mol
Exact Mass650.31
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]-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-phenylpropanamide
SMILESCOCCOc1ccc(N2CCN(CCNC(=O)C(C)(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C34H38N10O4/c1-34(24-7-4-3-5-8-24,44-31-27(23-37-44)30-38-29(28-9-6-20-48-28)40-43(30)33(35)39-31)32(45)36-14-15-41-16-18-42(19-17-41)25-10-12-26(13-11-25)47-22-21-46-2/h3-13,20,23H,14-19,21-22H2,1-2H3,(H2,35,39)(H,36,45)
InChIKeyZTTFARHAZTYTHD-UHFFFAOYSA-N
XLogP3.04
TPSA154.10 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.74
LogP ≤ 53.04
H-Bond Donors ≤ 52
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'}

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]-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-phenylpropanamide 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(9),2,4,7,11-pentaen-10-yl]-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-phenylpropanamide?
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]-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-phenylpropanamide (CID 146186378) 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]-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-phenylpropanamide.
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]-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-phenylpropanamide?
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]-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-phenylpropanamide is COCCOc1ccc(N2CCN(CCNC(=O)C(C)(c3ccccc3)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]-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-phenylpropanamide?
The InChIKey is ZTTFARHAZTYTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N10O4/c1-34(24-7-4-3-5-8-24,44-31-27(23-37-44)30-38-29(28-9-6-20-48-28)40-43(30)33(35)39-31)32(45)36-14-15-41-16-18-42(19-17-41)25-10-12-26(13-11-25)47-22-21-46-2/h3-13,20,23H,14-19,21-22H2,1-2H3,(H2,35,39)(H,36,45).
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]-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-phenylpropanamide?
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]-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-phenylpropanamide has a molecular weight of 650.74 g/mol, XLogP of 3.04, 12 rotatable bonds, 2 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]-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-2-phenylpropanamide is sourced from PubChem (CID 146186378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).