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-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-2-phenylethanone

C33H35N9O5 — CID 146327656

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-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-2-phenylethanone
SMILESCOCCOCCOc1ccc(N2CCN(C(=O)C(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C33H35N9O5/c1-44-18-19-45-20-21-46-25-11-9-24(10-12-25)39-13-15-40(16-14-39)32(43)28(23-6-3-2-4-7-23)41-31-26(22-35-41)30-36-29(27-8-5-17-47-27)38-42(30)33(34)37-31/h2-12,17,22,28H,13-16,18-21H2,1H3,(H2,34,37)
InChIKeyPITDMAUACCSLPC-UHFFFAOYSA-N
MW637.70 g/mol
LogP3.30
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]-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-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-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-2-phenylethanone (PubChem CID 146327656) has the molecular formula C33H35N9O5 and a molecular weight of 637.70 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-(2-methoxyethoxy)ethoxy]phenyl]piperazin-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-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-2-phenylethanone
PubChem CID146327656
Molecular FormulaC33H35N9O5
Molecular Weight637.70 g/mol
Exact Mass637.28
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-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-2-phenylethanone
SMILESCOCCOCCOc1ccc(N2CCN(C(=O)C(c3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C33H35N9O5/c1-44-18-19-45-20-21-46-25-11-9-24(10-12-25)39-13-15-40(16-14-39)32(43)28(23-6-3-2-4-7-23)41-31-26(22-35-41)30-36-29(27-8-5-17-47-27)38-42(30)33(34)37-31/h2-12,17,22,28H,13-16,18-21H2,1H3,(H2,34,37)
InChIKeyPITDMAUACCSLPC-UHFFFAOYSA-N
XLogP3.30
TPSA151.30 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.70
LogP ≤ 53.30
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'}

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-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-2-phenylethanone 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]-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-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-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-2-phenylethanone (CID 146327656) 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-(2-methoxyethoxy)ethoxy]phenyl]piperazin-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-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-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-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-2-phenylethanone is COCCOCCOc1ccc(N2CCN(C(=O)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]-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is PITDMAUACCSLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N9O5/c1-44-18-19-45-20-21-46-25-11-9-24(10-12-25)39-13-15-40(16-14-39)32(43)28(23-6-3-2-4-7-23)41-31-26(22-35-41)30-36-29(27-8-5-17-47-27)38-42(30)33(34)37-31/h2-12,17,22,28H,13-16,18-21H2,1H3,(H2,34,37).
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-(2-methoxyethoxy)ethoxy]phenyl]piperazin-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-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 637.70 g/mol, XLogP of 3.30, 12 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-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 146327656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).