1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-2-(4-methylpiperazin-1-yl)ethanone

C27H38N4O — CID 3103803

IUPAC1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)N2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCCC42)CC1
InChIInChI=1S/C27H38N4O/c1-28-12-14-29(15-13-28)19-26(32)30-16-17-31-24-11-10-21(20-6-3-2-4-7-20)18-23(24)22-8-5-9-25(30)27(22)31/h10-11,18,20,25H,2-9,12-17,19H2,1H3
InChIKeyHUSWUBDMYRAXRD-UHFFFAOYSA-N
MW434.63 g/mol
LogP4.16
Rot. Bonds3

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

1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 3103803) has the molecular formula C27H38N4O and a molecular weight of 434.63 g/mol. Its IUPAC name is 1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID3103803
Molecular FormulaC27H38N4O
Molecular Weight434.63 g/mol
Exact Mass434.30
IUPAC Name1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)N2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCCC42)CC1
InChIInChI=1S/C27H38N4O/c1-28-12-14-29(15-13-28)19-26(32)30-16-17-31-24-11-10-21(20-6-3-2-4-7-20)18-23(24)22-8-5-9-25(30)27(22)31/h10-11,18,20,25H,2-9,12-17,19H2,1H3
InChIKeyHUSWUBDMYRAXRD-UHFFFAOYSA-N
XLogP4.16
TPSA31.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-2-(4-methylpiperazin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-2-(4-methylpiperazin-1-yl)ethanone (CID 3103803) is 1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-2-(4-methylpiperazin-1-yl)ethanone is CN1CCN(CC(=O)N2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCCC42)CC1.
What is the InChIKey of 1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is HUSWUBDMYRAXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O/c1-28-12-14-29(15-13-28)19-26(32)30-16-17-31-24-11-10-21(20-6-3-2-4-7-20)18-23(24)22-8-5-9-25(30)27(22)31/h10-11,18,20,25H,2-9,12-17,19H2,1H3.
What are the key properties of 1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-2-(4-methylpiperazin-1-yl)ethanone?
1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 434.63 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 3103803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).