2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C23H33N5O4 — CID 31428060

IUPAC2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCN(CC(=O)N3CCCC3)CC2)CC1
InChIInChI=1S/C23H33N5O4/c1-18-6-10-25(11-7-18)21-5-4-19(28(31)32)16-20(21)23(30)27-14-12-24(13-15-27)17-22(29)26-8-2-3-9-26/h4-5,16,18H,2-3,6-15,17H2,1H3
InChIKeyUUSHKDYUEONGFM-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.21
Rot. Bonds5

About 2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 31428060) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID31428060
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Name2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCN(CC(=O)N3CCCC3)CC2)CC1
InChIInChI=1S/C23H33N5O4/c1-18-6-10-25(11-7-18)21-5-4-19(28(31)32)16-20(21)23(30)27-14-12-24(13-15-27)17-22(29)26-8-2-3-9-26/h4-5,16,18H,2-3,6-15,17H2,1H3
InChIKeyUUSHKDYUEONGFM-UHFFFAOYSA-N
XLogP2.21
TPSA90.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 51143218
(3-hydroxypiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 110878627
2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 134025169
[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 55574519
[4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
CID 78800198
[4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 78778072
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 38376096
1-[2-[4-(5-nitro-2-piperidin-1-ylbenzoyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55950338
2-(1H-indol-3-yl)-1-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]ethanone
CID 55809775
(3-methoxyphenyl)-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]methanone
CID 55574383
1-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide
CID 42924924
1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55987366

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 31428060) is 2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCN(CC(=O)N3CCCC3)CC2)CC1.
What is the InChIKey of 2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is UUSHKDYUEONGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-18-6-10-25(11-7-18)21-5-4-19(28(31)32)16-20(21)23(30)27-14-12-24(13-15-27)17-22(29)26-8-2-3-9-26/h4-5,16,18H,2-3,6-15,17H2,1H3.
What are the key properties of 2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 443.55 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 31428060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).