1-(12-methyl-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

C22H30N4O — CID 645852

IUPAC1-(12-methyl-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
SMILESCc1ccc2c(c1)c1c3n2CCN(C(=O)CN2CCN(C)CC2)C3CCC1
InChIInChI=1S/C22H30N4O/c1-16-6-7-19-18(14-16)17-4-3-5-20-22(17)26(19)13-12-25(20)21(27)15-24-10-8-23(2)9-11-24/h6-7,14,20H,3-5,8-13,15H2,1-2H3
InChIKeyUWMPKFYTOZOTPE-UHFFFAOYSA-N
MW366.51 g/mol
LogP2.42
Rot. Bonds2

About 1-(12-methyl-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-methyl-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 645852) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-(12-methyl-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-methyl-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 CID645852
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name1-(12-methyl-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
SMILESCc1ccc2c(c1)c1c3n2CCN(C(=O)CN2CCN(C)CC2)C3CCC1
InChIInChI=1S/C22H30N4O/c1-16-6-7-19-18(14-16)17-4-3-5-20-22(17)26(19)13-12-25(20)21(27)15-24-10-8-23(2)9-11-24/h6-7,14,20H,3-5,8-13,15H2,1-2H3
InChIKeyUWMPKFYTOZOTPE-UHFFFAOYSA-N
XLogP2.42
TPSA31.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.42
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-methyl-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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Related Compounds

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Xxr2SE9fvc
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CID 98589
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CID 160019

Frequently Asked Questions

What is the IUPAC name of 1-(12-methyl-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-methyl-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 645852) is 1-(12-methyl-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-methyl-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-methyl-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 Cc1ccc2c(c1)c1c3n2CCN(C(=O)CN2CCN(C)CC2)C3CCC1.
What is the InChIKey of 1-(12-methyl-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 UWMPKFYTOZOTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-16-6-7-19-18(14-16)17-4-3-5-20-22(17)26(19)13-12-25(20)21(27)15-24-10-8-23(2)9-11-24/h6-7,14,20H,3-5,8-13,15H2,1-2H3.
What are the key properties of 1-(12-methyl-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-methyl-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 366.51 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-methyl-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 645852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).