[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C23H27N5O5 — CID 27231943

IUPAC[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCC1CCN(c2ccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H27N5O5/c1-17-8-10-25(11-9-17)21-7-2-18(16-22(21)28(32)33)23(29)26-14-12-24(13-15-26)19-3-5-20(6-4-19)27(30)31/h2-7,16-17H,8-15H2,1H3
InChIKeyWWTPEKOOQZLDOX-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.70
Rot. Bonds5

About [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 27231943) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID27231943
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Name[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCC1CCN(c2ccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H27N5O5/c1-17-8-10-25(11-9-17)21-7-2-18(16-22(21)28(32)33)23(29)26-14-12-24(13-15-26)19-3-5-20(6-4-19)27(30)31/h2-7,16-17H,8-15H2,1H3
InChIKeyWWTPEKOOQZLDOX-UHFFFAOYSA-N
XLogP3.70
TPSA113.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-benzoylpiperazin-1-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17098689
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 46454720
[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 119413117
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
[4-(azepan-1-yl)-3-nitrophenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779380
[4-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821
(2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid
CID 122114674
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481
[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 121053475
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
(2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365017

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 27231943) is [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is CC1CCN(c2ccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is WWTPEKOOQZLDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-17-8-10-25(11-9-17)21-7-2-18(16-22(21)28(32)33)23(29)26-14-12-24(13-15-26)19-3-5-20(6-4-19)27(30)31/h2-7,16-17H,8-15H2,1H3.
What are the key properties of [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 453.50 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 27231943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).