2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone

C26H30N4O3 — CID 2876284

IUPAC2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone
SMILESCc1ccc2c(c1)c1c3n2CCN(C(=O)CN2CCN(C(=O)c4ccco4)CC2)C3CCC1
InChIInChI=1S/C26H30N4O3/c1-18-7-8-21-20(16-18)19-4-2-5-22-25(19)30(21)14-13-29(22)24(31)17-27-9-11-28(12-10-27)26(32)23-6-3-15-33-23/h3,6-8,15-16,22H,2,4-5,9-14,17H2,1H3
InChIKeyLLPOVGVCHOKCBT-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.22
Rot. Bonds3

About 2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone

2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone (PubChem CID 2876284) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone.

Molecular Properties

Compound Name2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone
PubChem CID2876284
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone
SMILESCc1ccc2c(c1)c1c3n2CCN(C(=O)CN2CCN(C(=O)c4ccco4)CC2)C3CCC1
InChIInChI=1S/C26H30N4O3/c1-18-7-8-21-20(16-18)19-4-2-5-22-25(19)30(21)14-13-29(22)24(31)17-27-9-11-28(12-10-27)26(32)23-6-3-15-33-23/h3,6-8,15-16,22H,2,4-5,9-14,17H2,1H3
InChIKeyLLPOVGVCHOKCBT-UHFFFAOYSA-N
XLogP3.22
TPSA61.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone?
The IUPAC name of 2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone (CID 2876284) is 2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone.
What is the SMILES notation for 2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone?
The canonical SMILES for 2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone is Cc1ccc2c(c1)c1c3n2CCN(C(=O)CN2CCN(C(=O)c4ccco4)CC2)C3CCC1.
What is the InChIKey of 2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone?
The InChIKey is LLPOVGVCHOKCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-18-7-8-21-20(16-18)19-4-2-5-22-25(19)30(21)14-13-29(22)24(31)17-27-9-11-28(12-10-27)26(32)23-6-3-15-33-23/h3,6-8,15-16,22H,2,4-5,9-14,17H2,1H3.
What are the key properties of 2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone?
2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone has a molecular weight of 446.55 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone is sourced from PubChem (CID 2876284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).