(2E)-2-[9-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene]acetonitrile oxide;hydrate

C22H25N3O2 — CID 24832548

IUPAC(2E)-2-[9-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene]acetonitrile oxide;hydrate
SMILESCN1CCN(C2Cc3ccccc3/C(=C\C#[N+][O-])c3ccccc32)CC1.O
InChIInChI=1S/C22H23N3O.H2O/c1-24-12-14-25(15-13-24)22-16-17-6-2-3-7-18(17)20(10-11-23-26)19-8-4-5-9-21(19)22;/h2-10,22H,12-16H2,1H3;1H2/b20-10+;
InChIKeyLWOBIOIIIZFEAF-XZISABOOSA-N
MW363.46 g/mol
LogP2.97
Rot. Bonds1

About (2E)-2-[9-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene]acetonitrile oxide;hydrate

(2E)-2-[9-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene]acetonitrile oxide;hydrate (PubChem CID 24832548) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (2E)-2-[9-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene]acetonitrile oxide;hydrate.

Molecular Properties

Compound Name(2E)-2-[9-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene]acetonitrile oxide;hydrate
PubChem CID24832548
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(2E)-2-[9-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene]acetonitrile oxide;hydrate
SMILESCN1CCN(C2Cc3ccccc3/C(=C\C#[N+][O-])c3ccccc32)CC1.O
InChIInChI=1S/C22H23N3O.H2O/c1-24-12-14-25(15-13-24)22-16-17-6-2-3-7-18(17)20(10-11-23-26)19-8-4-5-9-21(19)22;/h2-10,22H,12-16H2,1H3;1H2/b20-10+;
InChIKeyLWOBIOIIIZFEAF-XZISABOOSA-N
XLogP2.97
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[9-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene]acetonitrile oxide;hydrate?
The IUPAC name of (2E)-2-[9-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene]acetonitrile oxide;hydrate (CID 24832548) is (2E)-2-[9-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene]acetonitrile oxide;hydrate.
What is the SMILES notation for (2E)-2-[9-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene]acetonitrile oxide;hydrate?
The canonical SMILES for (2E)-2-[9-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene]acetonitrile oxide;hydrate is CN1CCN(C2Cc3ccccc3/C(=C\C#[N+][O-])c3ccccc32)CC1.O.
What is the InChIKey of (2E)-2-[9-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene]acetonitrile oxide;hydrate?
The InChIKey is LWOBIOIIIZFEAF-XZISABOOSA-N. The full InChI is InChI=1S/C22H23N3O.H2O/c1-24-12-14-25(15-13-24)22-16-17-6-2-3-7-18(17)20(10-11-23-26)19-8-4-5-9-21(19)22;/h2-10,22H,12-16H2,1H3;1H2/b20-10+;.
What are the key properties of (2E)-2-[9-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene]acetonitrile oxide;hydrate?
(2E)-2-[9-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene]acetonitrile oxide;hydrate has a molecular weight of 363.46 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[9-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene]acetonitrile oxide;hydrate is sourced from PubChem (CID 24832548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).