(6-methyl-2-pyridin-3-ylquinolin-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C26H23N5O3 — CID 2965407

IUPAC(6-methyl-2-pyridin-3-ylquinolin-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2c1
InChIInChI=1S/C26H23N5O3/c1-18-4-9-24-22(15-18)23(16-25(28-24)19-3-2-10-27-17-19)26(32)30-13-11-29(12-14-30)20-5-7-21(8-6-20)31(33)34/h2-10,15-17H,11-14H2,1H3
InChIKeyDQSUOTPHIOESHK-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.48
Rot. Bonds4

About (6-methyl-2-pyridin-3-ylquinolin-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

(6-methyl-2-pyridin-3-ylquinolin-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2965407) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is (6-methyl-2-pyridin-3-ylquinolin-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-methyl-2-pyridin-3-ylquinolin-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2965407
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name(6-methyl-2-pyridin-3-ylquinolin-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2c1
InChIInChI=1S/C26H23N5O3/c1-18-4-9-24-22(15-18)23(16-25(28-24)19-3-2-10-27-17-19)26(32)30-13-11-29(12-14-30)20-5-7-21(8-6-20)31(33)34/h2-10,15-17H,11-14H2,1H3
InChIKeyDQSUOTPHIOESHK-UHFFFAOYSA-N
XLogP4.48
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.48
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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Frequently Asked Questions

What is the IUPAC name of (6-methyl-2-pyridin-3-ylquinolin-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (6-methyl-2-pyridin-3-ylquinolin-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 2965407) is (6-methyl-2-pyridin-3-ylquinolin-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (6-methyl-2-pyridin-3-ylquinolin-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (6-methyl-2-pyridin-3-ylquinolin-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2c1.
What is the InChIKey of (6-methyl-2-pyridin-3-ylquinolin-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is DQSUOTPHIOESHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-18-4-9-24-22(15-18)23(16-25(28-24)19-3-2-10-27-17-19)26(32)30-13-11-29(12-14-30)20-5-7-21(8-6-20)31(33)34/h2-10,15-17H,11-14H2,1H3.
What are the key properties of (6-methyl-2-pyridin-3-ylquinolin-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
(6-methyl-2-pyridin-3-ylquinolin-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 453.50 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-2-pyridin-3-ylquinolin-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2965407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).