16-[4-(4-butylpiperazin-1-yl)phenyl]-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-9-one

C28H29N5O — CID 22184468

IUPAC16-[4-(4-butylpiperazin-1-yl)phenyl]-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-9-one
SMILESCCCCN1CCN(c2ccc(-c3nc4cccc5c4n3-c3ccccc3NC5=O)cc2)CC1
InChIInChI=1S/C28H29N5O/c1-2-3-15-31-16-18-32(19-17-31)21-13-11-20(12-14-21)27-29-24-9-6-7-22-26(24)33(27)25-10-5-4-8-23(25)30-28(22)34/h4-14H,2-3,15-19H2,1H3,(H,30,34)
InChIKeyXNRKFFLXLIJVQP-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.18
Rot. Bonds5

About 16-[4-(4-butylpiperazin-1-yl)phenyl]-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-9-one

16-[4-(4-butylpiperazin-1-yl)phenyl]-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-9-one (PubChem CID 22184468) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is 16-[4-(4-butylpiperazin-1-yl)phenyl]-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-9-one.

Molecular Properties

Compound Name16-[4-(4-butylpiperazin-1-yl)phenyl]-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-9-one
PubChem CID22184468
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name16-[4-(4-butylpiperazin-1-yl)phenyl]-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-9-one
SMILESCCCCN1CCN(c2ccc(-c3nc4cccc5c4n3-c3ccccc3NC5=O)cc2)CC1
InChIInChI=1S/C28H29N5O/c1-2-3-15-31-16-18-32(19-17-31)21-13-11-20(12-14-21)27-29-24-9-6-7-22-26(24)33(27)25-10-5-4-8-23(25)30-28(22)34/h4-14H,2-3,15-19H2,1H3,(H,30,34)
InChIKeyXNRKFFLXLIJVQP-UHFFFAOYSA-N
XLogP5.18
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Analyze 16-[4-(4-butylpiperazin-1-yl)phenyl]-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 16-[4-(4-butylpiperazin-1-yl)phenyl]-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-9-one?
The IUPAC name of 16-[4-(4-butylpiperazin-1-yl)phenyl]-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-9-one (CID 22184468) is 16-[4-(4-butylpiperazin-1-yl)phenyl]-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-9-one.
What is the SMILES notation for 16-[4-(4-butylpiperazin-1-yl)phenyl]-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-9-one?
The canonical SMILES for 16-[4-(4-butylpiperazin-1-yl)phenyl]-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-9-one is CCCCN1CCN(c2ccc(-c3nc4cccc5c4n3-c3ccccc3NC5=O)cc2)CC1.
What is the InChIKey of 16-[4-(4-butylpiperazin-1-yl)phenyl]-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-9-one?
The InChIKey is XNRKFFLXLIJVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c1-2-3-15-31-16-18-32(19-17-31)21-13-11-20(12-14-21)27-29-24-9-6-7-22-26(24)33(27)25-10-5-4-8-23(25)30-28(22)34/h4-14H,2-3,15-19H2,1H3,(H,30,34).
What are the key properties of 16-[4-(4-butylpiperazin-1-yl)phenyl]-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-9-one?
16-[4-(4-butylpiperazin-1-yl)phenyl]-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-9-one has a molecular weight of 451.57 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[4-(4-butylpiperazin-1-yl)phenyl]-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-9-one is sourced from PubChem (CID 22184468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).