15-(4-ethylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

C24H29N7O2 — CID 142411805

IUPAC15-(4-ethylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESCCN1CCN(c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)CC1
InChIInChI=1S/C24H29N7O2/c1-2-29-11-13-30(14-12-29)18-8-9-21-19(16-18)24(32)27-22-7-5-6-20(26-22)23-28-25-17-31(23)10-3-4-15-33-21/h5-9,16-17H,2-4,10-15H2,1H3,(H,26,27,32)
InChIKeyQAUKBINXDJHRCF-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.91
Rot. Bonds2

About 15-(4-ethylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

15-(4-ethylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (PubChem CID 142411805) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 15-(4-ethylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

Molecular Properties

Compound Name15-(4-ethylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
PubChem CID142411805
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name15-(4-ethylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESCCN1CCN(c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)CC1
InChIInChI=1S/C24H29N7O2/c1-2-29-11-13-30(14-12-29)18-8-9-21-19(16-18)24(32)27-22-7-5-6-20(26-22)23-28-25-17-31(23)10-3-4-15-33-21/h5-9,16-17H,2-4,10-15H2,1H3,(H,26,27,32)
InChIKeyQAUKBINXDJHRCF-UHFFFAOYSA-N
XLogP2.91
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 15-(4-ethylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(4-ethylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The IUPAC name of 15-(4-ethylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (CID 142411805) is 15-(4-ethylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.
What is the SMILES notation for 15-(4-ethylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The canonical SMILES for 15-(4-ethylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is CCN1CCN(c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)CC1.
What is the InChIKey of 15-(4-ethylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The InChIKey is QAUKBINXDJHRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-2-29-11-13-30(14-12-29)18-8-9-21-19(16-18)24(32)27-22-7-5-6-20(26-22)23-28-25-17-31(23)10-3-4-15-33-21/h5-9,16-17H,2-4,10-15H2,1H3,(H,26,27,32).
What are the key properties of 15-(4-ethylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
15-(4-ethylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one has a molecular weight of 447.54 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-ethylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is sourced from PubChem (CID 142411805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).