10-(4-ethylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one

C25H22N4O2 — CID 8016706

IUPAC10-(4-ethylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
SMILESCCN1CCN(C(=O)c2cc3c4ccccc4n4c(=O)c5ccccc5c(n2)c34)CC1
InChIInChI=1S/C25H22N4O2/c1-2-27-11-13-28(14-12-27)25(31)20-15-19-16-7-5-6-10-21(16)29-23(19)22(26-20)17-8-3-4-9-18(17)24(29)30/h3-10,15H,2,11-14H2,1H3
InChIKeyCRFOCNJGBPFDCQ-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.37
Rot. Bonds2

About 10-(4-ethylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one

10-(4-ethylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one (PubChem CID 8016706) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 10-(4-ethylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one.

Molecular Properties

Compound Name10-(4-ethylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
PubChem CID8016706
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name10-(4-ethylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
SMILESCCN1CCN(C(=O)c2cc3c4ccccc4n4c(=O)c5ccccc5c(n2)c34)CC1
InChIInChI=1S/C25H22N4O2/c1-2-27-11-13-28(14-12-27)25(31)20-15-19-16-7-5-6-10-21(16)29-23(19)22(26-20)17-8-3-4-9-18(17)24(29)30/h3-10,15H,2,11-14H2,1H3
InChIKeyCRFOCNJGBPFDCQ-UHFFFAOYSA-N
XLogP3.37
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-(4-ethylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-ethylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one?
The IUPAC name of 10-(4-ethylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one (CID 8016706) is 10-(4-ethylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one.
What is the SMILES notation for 10-(4-ethylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one?
The canonical SMILES for 10-(4-ethylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one is CCN1CCN(C(=O)c2cc3c4ccccc4n4c(=O)c5ccccc5c(n2)c34)CC1.
What is the InChIKey of 10-(4-ethylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one?
The InChIKey is CRFOCNJGBPFDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-2-27-11-13-28(14-12-27)25(31)20-15-19-16-7-5-6-10-21(16)29-23(19)22(26-20)17-8-3-4-9-18(17)24(29)30/h3-10,15H,2,11-14H2,1H3.
What are the key properties of 10-(4-ethylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one?
10-(4-ethylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one has a molecular weight of 410.48 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-ethylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one is sourced from PubChem (CID 8016706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).