1-[2-(cyclohexen-1-yl)ethyl]-3-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylurea

C27H24N6O — CID 3399820

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylurea
SMILESO=C(NCCC1=CCCCC1)Nc1ccc2nc3c4cccnc4c4ncccc4c3nc2c1
InChIInChI=1S/C27H24N6O/c34-27(30-15-12-17-6-2-1-3-7-17)31-18-10-11-21-22(16-18)33-26-20-9-5-14-29-24(20)23-19(25(26)32-21)8-4-13-28-23/h4-6,8-11,13-14,16H,1-3,7,12,15H2,(H2,30,31,34)
InChIKeyQVNGPXNQHNGYGA-UHFFFAOYSA-N
MW448.53 g/mol
LogP5.89
Rot. Bonds4

About 1-[2-(cyclohexen-1-yl)ethyl]-3-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylurea

1-[2-(cyclohexen-1-yl)ethyl]-3-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylurea (PubChem CID 3399820) has the molecular formula C27H24N6O and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylurea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylurea
PubChem CID3399820
Molecular FormulaC27H24N6O
Molecular Weight448.53 g/mol
Exact Mass448.20
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylurea
SMILESO=C(NCCC1=CCCCC1)Nc1ccc2nc3c4cccnc4c4ncccc4c3nc2c1
InChIInChI=1S/C27H24N6O/c34-27(30-15-12-17-6-2-1-3-7-17)31-18-10-11-21-22(16-18)33-26-20-9-5-14-29-24(20)23-19(25(26)32-21)8-4-13-28-23/h4-6,8-11,13-14,16H,1-3,7,12,15H2,(H2,30,31,34)
InChIKeyQVNGPXNQHNGYGA-UHFFFAOYSA-N
XLogP5.89
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-3-quinoxalin-6-ylurea
CID 4000468
1-[2-(cyclohexen-1-yl)ethyl]-3-phenazin-2-ylthiourea
CID 3929171
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-prop-2-enoxyphenyl)urea
CID 60577328
1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]urea
CID 703714
1-(2-chlorophenyl)-3-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylurea
CID 126339621
N-[2-(cyclohexen-1-yl)ethyl]-3-hydroxypyridine-2-carboxamide
CID 113229799
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109052433
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-methylquinolin-4-yl)oxamide
CID 18588781
1-[2-(cyclohexen-1-yl)ethyl]-3-(2,6-dimethylphenyl)urea
CID 4995212
2-bromo-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide
CID 103751992
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-phenylphenyl)urea
CID 3772878
1-[2-(cyclohexen-1-yl)ethyl]-3-(2,5-difluorophenyl)urea
CID 23827995

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylurea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylurea (CID 3399820) is 1-[2-(cyclohexen-1-yl)ethyl]-3-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylurea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylurea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylurea is O=C(NCCC1=CCCCC1)Nc1ccc2nc3c4cccnc4c4ncccc4c3nc2c1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylurea?
The InChIKey is QVNGPXNQHNGYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O/c34-27(30-15-12-17-6-2-1-3-7-17)31-18-10-11-21-22(16-18)33-26-20-9-5-14-29-24(20)23-19(25(26)32-21)8-4-13-28-23/h4-6,8-11,13-14,16H,1-3,7,12,15H2,(H2,30,31,34).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylurea?
1-[2-(cyclohexen-1-yl)ethyl]-3-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylurea has a molecular weight of 448.53 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylurea is sourced from PubChem (CID 3399820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).