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-piperidin-4-ylethanone

C30H36N10O4 — CID 146328110

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-piperidin-4-ylethanone
SMILESCOCCOc1ccc(N2CCN(C(=O)C(C3CCNCC3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C30H36N10O4/c1-42-17-18-43-22-6-4-21(5-7-22)37-12-14-38(15-13-37)29(41)25(20-8-10-32-11-9-20)39-28-23(19-33-39)27-34-26(24-3-2-16-44-24)36-40(27)30(31)35-28/h2-7,16,19-20,25,32H,8-15,17-18H2,1H3,(H2,31,35)
InChIKeyZPQSJKAJNMCNGK-UHFFFAOYSA-N
MW600.68 g/mol
LogP2.23
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-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-piperidin-4-ylethanone

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-piperidin-4-ylethanone (PubChem CID 146328110) has the molecular formula C30H36N10O4 and a molecular weight of 600.68 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-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-piperidin-4-ylethanone.

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-piperidin-4-ylethanone
PubChem CID146328110
Molecular FormulaC30H36N10O4
Molecular Weight600.68 g/mol
Exact Mass600.29
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-piperidin-4-ylethanone
SMILESCOCCOc1ccc(N2CCN(C(=O)C(C3CCNCC3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIInChI=1S/C30H36N10O4/c1-42-17-18-43-22-6-4-21(5-7-22)37-12-14-38(15-13-37)29(41)25(20-8-10-32-11-9-20)39-28-23(19-33-39)27-34-26(24-3-2-16-44-24)36-40(27)30(31)35-28/h2-7,16,19-20,25,32H,8-15,17-18H2,1H3,(H2,31,35)
InChIKeyZPQSJKAJNMCNGK-UHFFFAOYSA-N
XLogP2.23
TPSA154.10 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 52.23
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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-piperidin-4-ylethanone 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-methoxyethoxy)phenyl]piperazin-1-yl]-2-piperidin-4-ylethanone?
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-piperidin-4-ylethanone (CID 146328110) 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-piperidin-4-ylethanone.
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-piperidin-4-ylethanone?
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-piperidin-4-ylethanone is COCCOc1ccc(N2CCN(C(=O)C(C3CCNCC3)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-piperidin-4-ylethanone?
The InChIKey is ZPQSJKAJNMCNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N10O4/c1-42-17-18-43-22-6-4-21(5-7-22)37-12-14-38(15-13-37)29(41)25(20-8-10-32-11-9-20)39-28-23(19-33-39)27-34-26(24-3-2-16-44-24)36-40(27)30(31)35-28/h2-7,16,19-20,25,32H,8-15,17-18H2,1H3,(H2,31,35).
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-piperidin-4-ylethanone?
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-piperidin-4-ylethanone has a molecular weight of 600.68 g/mol, XLogP of 2.23, 9 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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 146328110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).