[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone

C27H34N4O4 — CID 55574519

IUPAC[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCN(C(=O)c3ccc(C(C)C)cc3)CC2)CC1
InChIInChI=1S/C27H34N4O4/c1-19(2)21-4-6-22(7-5-21)26(32)29-14-16-30(17-15-29)27(33)24-18-23(31(34)35)8-9-25(24)28-12-10-20(3)11-13-28/h4-9,18-20H,10-17H2,1-3H3
InChIKeyDQCWFYLHAOJOTH-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.55
Rot. Bonds5

About [4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone

[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone (PubChem CID 55574519) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is [4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
PubChem CID55574519
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCN(C(=O)c3ccc(C(C)C)cc3)CC2)CC1
InChIInChI=1S/C27H34N4O4/c1-19(2)21-4-6-22(7-5-21)26(32)29-14-16-30(17-15-29)27(33)24-18-23(31(34)35)8-9-25(24)28-12-10-20(3)11-13-28/h4-9,18-20H,10-17H2,1-3H3
InChIKeyDQCWFYLHAOJOTH-UHFFFAOYSA-N
XLogP4.55
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-(2,4-dinitrophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 36724266
(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 51143218
(3-methoxyphenyl)-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]methanone
CID 55574383
2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 31428060
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 38376096
(3-hydroxypiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 110878627
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 27231943
2-(1H-indol-3-yl)-1-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]ethanone
CID 55809775
[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 121053475
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 33115586
[4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 78778072
N-(4-carbamoylphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26252989

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
The IUPAC name of [4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone (CID 55574519) is [4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone.
What is the SMILES notation for [4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
The canonical SMILES for [4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCN(C(=O)c3ccc(C(C)C)cc3)CC2)CC1.
What is the InChIKey of [4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
The InChIKey is DQCWFYLHAOJOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-19(2)21-4-6-22(7-5-21)26(32)29-14-16-30(17-15-29)27(33)24-18-23(31(34)35)8-9-25(24)28-12-10-20(3)11-13-28/h4-9,18-20H,10-17H2,1-3H3.
What are the key properties of [4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone has a molecular weight of 478.59 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone is sourced from PubChem (CID 55574519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).