4-(4-ethylpiperazin-1-yl)-2-phenyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

C23H31N3 — CID 139663427

IUPAC4-(4-ethylpiperazin-1-yl)-2-phenyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
SMILESCCN1CCN(c2cc(-c3ccccc3)nc3c2CCCCCC3)CC1
InChIInChI=1S/C23H31N3/c1-2-25-14-16-26(17-15-25)23-18-22(19-10-6-5-7-11-19)24-21-13-9-4-3-8-12-20(21)23/h5-7,10-11,18H,2-4,8-9,12-17H2,1H3
InChIKeyKXOCFCXSIBHUBF-UHFFFAOYSA-N
MW349.52 g/mol
LogP4.55
Rot. Bonds3

About 4-(4-ethylpiperazin-1-yl)-2-phenyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

4-(4-ethylpiperazin-1-yl)-2-phenyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine (PubChem CID 139663427) has the molecular formula C23H31N3 and a molecular weight of 349.52 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-2-phenyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-2-phenyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
PubChem CID139663427
Molecular FormulaC23H31N3
Molecular Weight349.52 g/mol
Exact Mass349.25
IUPAC Name4-(4-ethylpiperazin-1-yl)-2-phenyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
SMILESCCN1CCN(c2cc(-c3ccccc3)nc3c2CCCCCC3)CC1
InChIInChI=1S/C23H31N3/c1-2-25-14-16-26(17-15-25)23-18-22(19-10-6-5-7-11-19)24-21-13-9-4-3-8-12-20(21)23/h5-7,10-11,18H,2-4,8-9,12-17H2,1H3
InChIKeyKXOCFCXSIBHUBF-UHFFFAOYSA-N
XLogP4.55
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-2-phenyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-2-phenyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine (CID 139663427) is 4-(4-ethylpiperazin-1-yl)-2-phenyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-2-phenyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-2-phenyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine is CCN1CCN(c2cc(-c3ccccc3)nc3c2CCCCCC3)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-2-phenyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine?
The InChIKey is KXOCFCXSIBHUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3/c1-2-25-14-16-26(17-15-25)23-18-22(19-10-6-5-7-11-19)24-21-13-9-4-3-8-12-20(21)23/h5-7,10-11,18H,2-4,8-9,12-17H2,1H3.
What are the key properties of 4-(4-ethylpiperazin-1-yl)-2-phenyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine?
4-(4-ethylpiperazin-1-yl)-2-phenyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine has a molecular weight of 349.52 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)-2-phenyl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine is sourced from PubChem (CID 139663427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).