(5-nitro-2-pyrrolidin-1-ylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone

C21H26N5O3+ — CID 9226307

IUPAC(5-nitro-2-pyrrolidin-1-ylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCCC1)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C21H25N5O3/c27-21(25-13-11-23(12-14-25)16-17-5-7-22-8-6-17)19-15-18(26(28)29)3-4-20(19)24-9-1-2-10-24/h3-8,15H,1-2,9-14,16H2/p+1
InChIKeyFYWNVZDDYCAJHO-UHFFFAOYSA-O
MW396.47 g/mol
LogP1.13
Rot. Bonds5

About (5-nitro-2-pyrrolidin-1-ylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone

(5-nitro-2-pyrrolidin-1-ylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone (PubChem CID 9226307) has the molecular formula C21H26N5O3+ and a molecular weight of 396.47 g/mol. Its IUPAC name is (5-nitro-2-pyrrolidin-1-ylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(5-nitro-2-pyrrolidin-1-ylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
PubChem CID9226307
Molecular FormulaC21H26N5O3+
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name(5-nitro-2-pyrrolidin-1-ylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCCC1)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C21H25N5O3/c27-21(25-13-11-23(12-14-25)16-17-5-7-22-8-6-17)19-15-18(26(28)29)3-4-20(19)24-9-1-2-10-24/h3-8,15H,1-2,9-14,16H2/p+1
InChIKeyFYWNVZDDYCAJHO-UHFFFAOYSA-O
XLogP1.13
TPSA84.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.13
H-Bond Donors ≤ 51
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

2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9226217
[4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
CID 78800198
(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 51143218
[4-(2-fluorophenyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 55342790
[4-(2-methylpropyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 78778072
(4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226665
(4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 7413761
1-[2-[4-(5-nitro-2-piperidin-1-ylbenzoyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55950338
1-(5-nitro-2-piperidin-1-ylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 55853197
(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
CID 9225484
1-[(4-nitrophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine-1,4-diium
CID 4745770

Frequently Asked Questions

What is the IUPAC name of (5-nitro-2-pyrrolidin-1-ylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of (5-nitro-2-pyrrolidin-1-ylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone (CID 9226307) is (5-nitro-2-pyrrolidin-1-ylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (5-nitro-2-pyrrolidin-1-ylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (5-nitro-2-pyrrolidin-1-ylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone is O=C(c1cc([N+](=O)[O-])ccc1N1CCCC1)N1CC[NH+](Cc2ccncc2)CC1.
What is the InChIKey of (5-nitro-2-pyrrolidin-1-ylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is FYWNVZDDYCAJHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N5O3/c27-21(25-13-11-23(12-14-25)16-17-5-7-22-8-6-17)19-15-18(26(28)29)3-4-20(19)24-9-1-2-10-24/h3-8,15H,1-2,9-14,16H2/p+1.
What are the key properties of (5-nitro-2-pyrrolidin-1-ylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
(5-nitro-2-pyrrolidin-1-ylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 396.47 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-2-pyrrolidin-1-ylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 9226307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).