2-[4-[3-(8-nitronaphthalen-1-yl)prop-2-enyl]piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene

C31H30N4O2 — CID 54376553

IUPAC2-[4-[3-(8-nitronaphthalen-1-yl)prop-2-enyl]piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
SMILESO=[N+]([O-])c1cccc2cccc(C=CCN3CCN(C4c5ccccc5CCc5ncccc54)CC3)c12
InChIInChI=1S/C31H30N4O2/c36-35(37)29-14-4-10-24-8-3-9-25(30(24)29)11-6-18-33-19-21-34(22-20-33)31-26-12-2-1-7-23(26)15-16-28-27(31)13-5-17-32-28/h1-14,17,31H,15-16,18-22H2
InChIKeyUWXIGZDWCGUPLM-UHFFFAOYSA-N
MW490.61 g/mol
LogP5.66
Rot. Bonds5

About 2-[4-[3-(8-nitronaphthalen-1-yl)prop-2-enyl]piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene

2-[4-[3-(8-nitronaphthalen-1-yl)prop-2-enyl]piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene (PubChem CID 54376553) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-[4-[3-(8-nitronaphthalen-1-yl)prop-2-enyl]piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene.

Molecular Properties

Compound Name2-[4-[3-(8-nitronaphthalen-1-yl)prop-2-enyl]piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
PubChem CID54376553
Molecular FormulaC31H30N4O2
Molecular Weight490.61 g/mol
Exact Mass490.24
IUPAC Name2-[4-[3-(8-nitronaphthalen-1-yl)prop-2-enyl]piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
SMILESO=[N+]([O-])c1cccc2cccc(C=CCN3CCN(C4c5ccccc5CCc5ncccc54)CC3)c12
InChIInChI=1S/C31H30N4O2/c36-35(37)29-14-4-10-24-8-3-9-25(30(24)29)11-6-18-33-19-21-34(22-20-33)31-26-12-2-1-7-23(26)15-16-28-27(31)13-5-17-32-28/h1-14,17,31H,15-16,18-22H2
InChIKeyUWXIGZDWCGUPLM-UHFFFAOYSA-N
XLogP5.66
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;trihydrochloride
CID 70361738
2-piperazin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
CID 14835672
1-(3-phenylprop-2-enyl)-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)piperazine
CID 54200816
(E)-N-[4-(9H-fluoren-9-yl)piperazin-1-yl]-1-(2-nitrophenyl)methanimine
CID 5351051
N'-(3-nitro-2-pyridinyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 100575243
1-methyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 67142862
1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-3-ol
CID 2845971
1-[1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-4-yl]-1,3-diazinan-2-one
CID 91943814
N,N-dimethyl-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine-1-carboxamide
CID 75514792
2-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-nitropyridine
CID 133272284
1-cyclopropyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 67140949
1-but-3-ynyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazine
CID 101343557

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(8-nitronaphthalen-1-yl)prop-2-enyl]piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene?
The IUPAC name of 2-[4-[3-(8-nitronaphthalen-1-yl)prop-2-enyl]piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene (CID 54376553) is 2-[4-[3-(8-nitronaphthalen-1-yl)prop-2-enyl]piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene.
What is the SMILES notation for 2-[4-[3-(8-nitronaphthalen-1-yl)prop-2-enyl]piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene?
The canonical SMILES for 2-[4-[3-(8-nitronaphthalen-1-yl)prop-2-enyl]piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene is O=[N+]([O-])c1cccc2cccc(C=CCN3CCN(C4c5ccccc5CCc5ncccc54)CC3)c12.
What is the InChIKey of 2-[4-[3-(8-nitronaphthalen-1-yl)prop-2-enyl]piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene?
The InChIKey is UWXIGZDWCGUPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O2/c36-35(37)29-14-4-10-24-8-3-9-25(30(24)29)11-6-18-33-19-21-34(22-20-33)31-26-12-2-1-7-23(26)15-16-28-27(31)13-5-17-32-28/h1-14,17,31H,15-16,18-22H2.
What are the key properties of 2-[4-[3-(8-nitronaphthalen-1-yl)prop-2-enyl]piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene?
2-[4-[3-(8-nitronaphthalen-1-yl)prop-2-enyl]piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene has a molecular weight of 490.61 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(8-nitronaphthalen-1-yl)prop-2-enyl]piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene is sourced from PubChem (CID 54376553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).