3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(1,10-phenanthrolin-3-yl)cyclohex-2-en-1-one

C27H31N5O3 — CID 146459580

IUPAC3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(1,10-phenanthrolin-3-yl)cyclohex-2-en-1-one
SMILESO=C1CC(c2cnc3c(ccc4cccnc43)c2)CC(O)=C1/C=N/CCN1CCN(CCO)CC1
InChIInChI=1S/C27H31N5O3/c33-13-12-32-10-8-31(9-11-32)7-6-28-18-23-24(34)15-21(16-25(23)35)22-14-20-4-3-19-2-1-5-29-26(19)27(20)30-17-22/h1-5,14,17-18,21,33-34H,6-13,15-16H2/b28-18+
InChIKeyHTZMETGZYHIQIW-MTDXEUNCSA-N
MW473.58 g/mol
LogP2.72
Rot. Bonds7

About 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(1,10-phenanthrolin-3-yl)cyclohex-2-en-1-one

3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(1,10-phenanthrolin-3-yl)cyclohex-2-en-1-one (PubChem CID 146459580) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(1,10-phenanthrolin-3-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(1,10-phenanthrolin-3-yl)cyclohex-2-en-1-one
PubChem CID146459580
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(1,10-phenanthrolin-3-yl)cyclohex-2-en-1-one
SMILESO=C1CC(c2cnc3c(ccc4cccnc43)c2)CC(O)=C1/C=N/CCN1CCN(CCO)CC1
InChIInChI=1S/C27H31N5O3/c33-13-12-32-10-8-31(9-11-32)7-6-28-18-23-24(34)15-21(16-25(23)35)22-14-20-4-3-19-2-1-5-29-26(19)27(20)30-17-22/h1-5,14,17-18,21,33-34H,6-13,15-16H2/b28-18+
InChIKeyHTZMETGZYHIQIW-MTDXEUNCSA-N
XLogP2.72
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(1,10-phenanthrolin-3-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(1,10-phenanthrolin-3-yl)cyclohex-2-en-1-one (CID 146459580) is 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(1,10-phenanthrolin-3-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(1,10-phenanthrolin-3-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(1,10-phenanthrolin-3-yl)cyclohex-2-en-1-one is O=C1CC(c2cnc3c(ccc4cccnc43)c2)CC(O)=C1/C=N/CCN1CCN(CCO)CC1.
What is the InChIKey of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(1,10-phenanthrolin-3-yl)cyclohex-2-en-1-one?
The InChIKey is HTZMETGZYHIQIW-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H31N5O3/c33-13-12-32-10-8-31(9-11-32)7-6-28-18-23-24(34)15-21(16-25(23)35)22-14-20-4-3-19-2-1-5-29-26(19)27(20)30-17-22/h1-5,14,17-18,21,33-34H,6-13,15-16H2/b28-18+.
What are the key properties of 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(1,10-phenanthrolin-3-yl)cyclohex-2-en-1-one?
3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(1,10-phenanthrolin-3-yl)cyclohex-2-en-1-one has a molecular weight of 473.58 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(1,10-phenanthrolin-3-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 146459580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).