2-[4-(4-butylpiperazin-1-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C24H29N5O — CID 139946258

IUPAC2-[4-(4-butylpiperazin-1-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCCCCN1CCN(c2ccc(-c3nc4cccc5c4n3CCNC5=O)cc2)CC1
InChIInChI=1S/C24H29N5O/c1-2-3-12-27-14-16-28(17-15-27)19-9-7-18(8-10-19)23-26-21-6-4-5-20-22(21)29(23)13-11-25-24(20)30/h4-10H,2-3,11-17H2,1H3,(H,25,30)
InChIKeyRHMZXNPWPBMARA-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.37
Rot. Bonds5

About 2-[4-(4-butylpiperazin-1-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[4-(4-butylpiperazin-1-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 139946258) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[4-(4-butylpiperazin-1-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[4-(4-butylpiperazin-1-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID139946258
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name2-[4-(4-butylpiperazin-1-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCCCCN1CCN(c2ccc(-c3nc4cccc5c4n3CCNC5=O)cc2)CC1
InChIInChI=1S/C24H29N5O/c1-2-3-12-27-14-16-28(17-15-27)19-9-7-18(8-10-19)23-26-21-6-4-5-20-22(21)29(23)13-11-25-24(20)30/h4-10H,2-3,11-17H2,1H3,(H,25,30)
InChIKeyRHMZXNPWPBMARA-UHFFFAOYSA-N
XLogP3.37
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
2-(4-benzoylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
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2-(2-methyl-4-pyridinyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
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2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 142483347
2-(4-piperazin-1-ylphenyl)-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
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2-(1,2-oxazol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
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2-[3-[[3-(dimethylamino)propyl-methylamino]-hydroxymethyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
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2-[4-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)indol-1-yl]butyl]isoindole-1,3-dione
CID 70113887
2-phenyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
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2-[4-(2,6-difluorobenzoyl)-1-methylpyrrol-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
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2-[5-[2-methyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 142144368
2-[4-[(2-methoxyethylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butylpiperazin-1-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[4-(4-butylpiperazin-1-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 139946258) is 2-[4-(4-butylpiperazin-1-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[4-(4-butylpiperazin-1-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[4-(4-butylpiperazin-1-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CCCCN1CCN(c2ccc(-c3nc4cccc5c4n3CCNC5=O)cc2)CC1.
What is the InChIKey of 2-[4-(4-butylpiperazin-1-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is RHMZXNPWPBMARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-2-3-12-27-14-16-28(17-15-27)19-9-7-18(8-10-19)23-26-21-6-4-5-20-22(21)29(23)13-11-25-24(20)30/h4-10H,2-3,11-17H2,1H3,(H,25,30).
What are the key properties of 2-[4-(4-butylpiperazin-1-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[4-(4-butylpiperazin-1-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 403.53 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butylpiperazin-1-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 139946258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).