[4-(4-nitrophenyl)piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone

C25H21N5O3 — CID 17375114

IUPAC[4-(4-nitrophenyl)piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone
SMILESO=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H21N5O3/c31-25(29-15-13-28(14-16-29)19-5-7-20(8-6-19)30(32)33)22-17-24(18-9-11-26-12-10-18)27-23-4-2-1-3-21(22)23/h1-12,17H,13-16H2
InChIKeyNFJUHRQSBDKVOT-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.17
Rot. Bonds4

About [4-(4-nitrophenyl)piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone

[4-(4-nitrophenyl)piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone (PubChem CID 17375114) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is [4-(4-nitrophenyl)piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[4-(4-nitrophenyl)piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone
PubChem CID17375114
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Name[4-(4-nitrophenyl)piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone
SMILESO=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C25H21N5O3/c31-25(29-15-13-28(14-16-29)19-5-7-20(8-6-19)30(32)33)22-17-24(18-9-11-26-12-10-18)27-23-4-2-1-3-21(22)23/h1-12,17H,13-16H2
InChIKeyNFJUHRQSBDKVOT-UHFFFAOYSA-N
XLogP4.17
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.17
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

[2-(5-methylthiophen-2-yl)quinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2931335
[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 41115721
(4-chlorophenyl)-[4-(2-pyridin-4-ylquinoline-4-carbonyl)piperazin-1-yl]methanone
CID 37068160
[4-(4-methoxyphenyl)piperazin-1-yl]-(6-methyl-2-pyridin-4-ylquinolin-4-yl)methanone
CID 17375510
[2-(3-methoxyphenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 4256561
[2-(4-phenylphenyl)quinolin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2382262
[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone
CID 167790601
(6-chloro-2-pyridin-4-ylquinolin-4-yl)-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone
CID 17375214
(3-methylphenyl)-[4-(2-pyridin-4-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 38462791
(2,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 46079190
1-[4-[4-(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 2965502
[2-(3-bromophenyl)quinolin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 4554778

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone?
The IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone (CID 17375114) is [4-(4-nitrophenyl)piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone.
What is the SMILES notation for [4-(4-nitrophenyl)piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone?
The canonical SMILES for [4-(4-nitrophenyl)piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone is O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [4-(4-nitrophenyl)piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone?
The InChIKey is NFJUHRQSBDKVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3/c31-25(29-15-13-28(14-16-29)19-5-7-20(8-6-19)30(32)33)22-17-24(18-9-11-26-12-10-18)27-23-4-2-1-3-21(22)23/h1-12,17H,13-16H2.
What are the key properties of [4-(4-nitrophenyl)piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone?
[4-(4-nitrophenyl)piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone has a molecular weight of 439.48 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenyl)piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone is sourced from PubChem (CID 17375114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).