furan-2-yl-[4-[2-hydroxy-3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propyl]piperazin-1-yl]methanone

C27H34N4O3 — CID 3145521

IUPACfuran-2-yl-[4-[2-hydroxy-3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propyl]piperazin-1-yl]methanone
SMILESCc1ccc2c(c1)c1c3n2CCN(CC(O)CN2CCN(C(=O)c4ccco4)CC2)C3CCC1
InChIInChI=1S/C27H34N4O3/c1-19-7-8-23-22(16-19)21-4-2-5-24-26(21)31(23)14-13-30(24)18-20(32)17-28-9-11-29(12-10-28)27(33)25-6-3-15-34-25/h3,6-8,15-16,20,24,32H,2,4-5,9-14,17-18H2,1H3
InChIKeyMFVKDNKNTHGWSQ-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.05
Rot. Bonds5

About furan-2-yl-[4-[2-hydroxy-3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propyl]piperazin-1-yl]methanone

furan-2-yl-[4-[2-hydroxy-3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propyl]piperazin-1-yl]methanone (PubChem CID 3145521) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is furan-2-yl-[4-[2-hydroxy-3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[4-[2-hydroxy-3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propyl]piperazin-1-yl]methanone
PubChem CID3145521
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Namefuran-2-yl-[4-[2-hydroxy-3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propyl]piperazin-1-yl]methanone
SMILESCc1ccc2c(c1)c1c3n2CCN(CC(O)CN2CCN(C(=O)c4ccco4)CC2)C3CCC1
InChIInChI=1S/C27H34N4O3/c1-19-7-8-23-22(16-19)21-4-2-5-24-26(21)31(23)14-13-30(24)18-20(32)17-28-9-11-29(12-10-28)27(33)25-6-3-15-34-25/h3,6-8,15-16,20,24,32H,2,4-5,9-14,17-18H2,1H3
InChIKeyMFVKDNKNTHGWSQ-UHFFFAOYSA-N
XLogP3.05
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 furan-2-yl-[4-[2-hydroxy-3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propyl]piperazin-1-yl]methanone?
The IUPAC name of furan-2-yl-[4-[2-hydroxy-3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propyl]piperazin-1-yl]methanone (CID 3145521) is furan-2-yl-[4-[2-hydroxy-3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propyl]piperazin-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[4-[2-hydroxy-3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propyl]piperazin-1-yl]methanone?
The canonical SMILES for furan-2-yl-[4-[2-hydroxy-3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propyl]piperazin-1-yl]methanone is Cc1ccc2c(c1)c1c3n2CCN(CC(O)CN2CCN(C(=O)c4ccco4)CC2)C3CCC1.
What is the InChIKey of furan-2-yl-[4-[2-hydroxy-3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propyl]piperazin-1-yl]methanone?
The InChIKey is MFVKDNKNTHGWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-19-7-8-23-22(16-19)21-4-2-5-24-26(21)31(23)14-13-30(24)18-20(32)17-28-9-11-29(12-10-28)27(33)25-6-3-15-34-25/h3,6-8,15-16,20,24,32H,2,4-5,9-14,17-18H2,1H3.
What are the key properties of furan-2-yl-[4-[2-hydroxy-3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propyl]piperazin-1-yl]methanone?
furan-2-yl-[4-[2-hydroxy-3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propyl]piperazin-1-yl]methanone has a molecular weight of 462.59 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[4-[2-hydroxy-3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propyl]piperazin-1-yl]methanone is sourced from PubChem (CID 3145521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).