(4-methyl-3-nitrophenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone

C22H22N4O3 — CID 16962419

IUPAC(4-methyl-3-nitrophenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3cccc4cccnc34)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N4O3/c1-16-7-8-18(14-20(16)26(28)29)22(27)25-12-10-24(11-13-25)15-19-5-2-4-17-6-3-9-23-21(17)19/h2-9,14H,10-13,15H2,1H3
InChIKeyPAJCYCXSDWJPLI-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.41
Rot. Bonds4

About (4-methyl-3-nitrophenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone

(4-methyl-3-nitrophenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone (PubChem CID 16962419) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is (4-methyl-3-nitrophenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methyl-3-nitrophenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
PubChem CID16962419
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name(4-methyl-3-nitrophenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(Cc3cccc4cccnc34)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N4O3/c1-16-7-8-18(14-20(16)26(28)29)22(27)25-12-10-24(11-13-25)15-19-5-2-4-17-6-3-9-23-21(17)19/h2-9,14H,10-13,15H2,1H3
InChIKeyPAJCYCXSDWJPLI-UHFFFAOYSA-N
XLogP3.41
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(cyclopropylamino)-3-nitrophenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16622948
(3,5-dimethoxy-4-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 55512963
(4-phenylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16609697
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 19323545
(2-iodo-3-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 55691428
4-methyl-3-nitro-N-(quinolin-8-ylmethylsulfonyl)benzamide
CID 71906102
(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
N-methoxy-4-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55706599
(4-pyrazol-1-ylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16623005
[4-[(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 112770934
[4-(pyrazol-1-ylmethyl)phenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16623056
7-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 166207806

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-nitrophenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (4-methyl-3-nitrophenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone (CID 16962419) is (4-methyl-3-nitrophenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-methyl-3-nitrophenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-methyl-3-nitrophenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(Cc3cccc4cccnc34)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (4-methyl-3-nitrophenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is PAJCYCXSDWJPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-16-7-8-18(14-20(16)26(28)29)22(27)25-12-10-24(11-13-25)15-19-5-2-4-17-6-3-9-23-21(17)19/h2-9,14H,10-13,15H2,1H3.
What are the key properties of (4-methyl-3-nitrophenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone?
(4-methyl-3-nitrophenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 390.44 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-nitrophenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 16962419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).