[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone

C26H29N5O4 — CID 108731180

IUPAC[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
SMILESCc1cc(N2CCN(C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)CC2)nc2c(C)cccc12
InChIInChI=1S/C26H29N5O4/c1-18-4-3-5-21-19(2)16-24(27-25(18)21)29-8-10-30(11-9-29)26(32)20-6-7-22(23(17-20)31(33)34)28-12-14-35-15-13-28/h3-7,16-17H,8-15H2,1-2H3
InChIKeyDDZYSFMYJMYLBF-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.56
Rot. Bonds4

About [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone

[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone (PubChem CID 108731180) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
PubChem CID108731180
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
SMILESCc1cc(N2CCN(C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)CC2)nc2c(C)cccc12
InChIInChI=1S/C26H29N5O4/c1-18-4-3-5-21-19(2)16-24(27-25(18)21)29-8-10-30(11-9-29)26(32)20-6-7-22(23(17-20)31(33)34)28-12-14-35-15-13-28/h3-7,16-17H,8-15H2,1-2H3
InChIKeyDDZYSFMYJMYLBF-UHFFFAOYSA-N
XLogP3.56
TPSA92.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108741833
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone
CID 108731197
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 108754718
[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108736884
[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108731798
4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 108773305
(3,4-dichlorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108754708
(4-chloro-3-nitrophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108741823
(3,4-difluorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108731295
(4,5-dimethoxy-2-nitrophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108731183
4-(4,8-dimethylquinolin-2-yl)morpholine
CID 798855
(3,4-dimethoxyphenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108754706

Frequently Asked Questions

What is the IUPAC name of [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
The IUPAC name of [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone (CID 108731180) is [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
The canonical SMILES for [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone is Cc1cc(N2CCN(C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)CC2)nc2c(C)cccc12.
What is the InChIKey of [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
The InChIKey is DDZYSFMYJMYLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-18-4-3-5-21-19(2)16-24(27-25(18)21)29-8-10-30(11-9-29)26(32)20-6-7-22(23(17-20)31(33)34)28-12-14-35-15-13-28/h3-7,16-17H,8-15H2,1-2H3.
What are the key properties of [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone has a molecular weight of 475.55 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone is sourced from PubChem (CID 108731180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).