[[[5-[2-[4-[(4-cyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2-pyridinyl]-methylamino]diazenyl]-methyl-methylideneazanium

C25H31N8O+ — CID 123839359

IUPAC[[[5-[2-[4-[(4-cyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2-pyridinyl]-methylamino]diazenyl]-methyl-methylideneazanium
SMILESC=[N+](C)N=NN(C)c1ccc(CC(=O)N2CCN(CC3CCc4c(C#N)cccc43)CC2)cn1
InChIInChI=1S/C25H31N8O/c1-30(2)28-29-31(3)24-10-7-19(17-27-24)15-25(34)33-13-11-32(12-14-33)18-21-8-9-23-20(16-26)5-4-6-22(21)23/h4-7,10,17,21H,1,8-9,11-15,18H2,2-3H3/q+1
InChIKeyFWEWYNLWXKGZLS-UHFFFAOYSA-N
MW459.58 g/mol
LogP2.43
Rot. Bonds7

About [[[5-[2-[4-[(4-cyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2-pyridinyl]-methylamino]diazenyl]-methyl-methylideneazanium

[[[5-[2-[4-[(4-cyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2-pyridinyl]-methylamino]diazenyl]-methyl-methylideneazanium (PubChem CID 123839359) has the molecular formula C25H31N8O+ and a molecular weight of 459.58 g/mol. Its IUPAC name is [[[5-[2-[4-[(4-cyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2-pyridinyl]-methylamino]diazenyl]-methyl-methylideneazanium.

Molecular Properties

Compound Name[[[5-[2-[4-[(4-cyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2-pyridinyl]-methylamino]diazenyl]-methyl-methylideneazanium
PubChem CID123839359
Molecular FormulaC25H31N8O+
Molecular Weight459.58 g/mol
Exact Mass459.26
IUPAC Name[[[5-[2-[4-[(4-cyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2-pyridinyl]-methylamino]diazenyl]-methyl-methylideneazanium
SMILESC=[N+](C)N=NN(C)c1ccc(CC(=O)N2CCN(CC3CCc4c(C#N)cccc43)CC2)cn1
InChIInChI=1S/C25H31N8O/c1-30(2)28-29-31(3)24-10-7-19(17-27-24)15-25(34)33-13-11-32(12-14-33)18-21-8-9-23-20(16-26)5-4-6-22(21)23/h4-7,10,17,21H,1,8-9,11-15,18H2,2-3H3/q+1
InChIKeyFWEWYNLWXKGZLS-UHFFFAOYSA-N
XLogP2.43
TPSA91.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [[[5-[2-[4-[(4-cyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2-pyridinyl]-methylamino]diazenyl]-methyl-methylideneazanium with MolForge

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Related Compounds

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2-[4-(aminomethyl)phenyl]-1-[4-(cyclopropylmethyl)piperazin-1-yl]ethanone
CID 63589421
1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
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2-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 86955326
4-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile
CID 67518221
1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone
CID 70761083
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 62404565
2-[4-[2-(4-butoxyphenyl)acetyl]piperazin-1-yl]benzonitrile
CID 25095501
2-(3-aminophenyl)-1-[4-(cyclopropylmethyl)piperazin-1-yl]ethanone
CID 62499348
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(2-cyanophenoxy)-N-methylacetamide
CID 9116115
2-[4-(3,4-dihydro-2H-chromene-4-carbonyl)piperazin-1-yl]benzonitrile
CID 122136948

Frequently Asked Questions

What is the IUPAC name of [[[5-[2-[4-[(4-cyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2-pyridinyl]-methylamino]diazenyl]-methyl-methylideneazanium?
The IUPAC name of [[[5-[2-[4-[(4-cyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2-pyridinyl]-methylamino]diazenyl]-methyl-methylideneazanium (CID 123839359) is [[[5-[2-[4-[(4-cyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2-pyridinyl]-methylamino]diazenyl]-methyl-methylideneazanium.
What is the SMILES notation for [[[5-[2-[4-[(4-cyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2-pyridinyl]-methylamino]diazenyl]-methyl-methylideneazanium?
The canonical SMILES for [[[5-[2-[4-[(4-cyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2-pyridinyl]-methylamino]diazenyl]-methyl-methylideneazanium is C=[N+](C)N=NN(C)c1ccc(CC(=O)N2CCN(CC3CCc4c(C#N)cccc43)CC2)cn1.
What is the InChIKey of [[[5-[2-[4-[(4-cyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2-pyridinyl]-methylamino]diazenyl]-methyl-methylideneazanium?
The InChIKey is FWEWYNLWXKGZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N8O/c1-30(2)28-29-31(3)24-10-7-19(17-27-24)15-25(34)33-13-11-32(12-14-33)18-21-8-9-23-20(16-26)5-4-6-22(21)23/h4-7,10,17,21H,1,8-9,11-15,18H2,2-3H3/q+1.
What are the key properties of [[[5-[2-[4-[(4-cyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2-pyridinyl]-methylamino]diazenyl]-methyl-methylideneazanium?
[[[5-[2-[4-[(4-cyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2-pyridinyl]-methylamino]diazenyl]-methyl-methylideneazanium has a molecular weight of 459.58 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[[5-[2-[4-[(4-cyano-2,3-dihydro-1H-inden-1-yl)methyl]piperazin-1-yl]-2-oxoethyl]-2-pyridinyl]-methylamino]diazenyl]-methyl-methylideneazanium is sourced from PubChem (CID 123839359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).