[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone

C26H29N5O5 — CID 108741833

IUPAC[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
SMILESCOc1cccc2c(C)cc(N3CCN(C(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)CC3)nc12
InChIInChI=1S/C26H29N5O5/c1-18-16-24(27-25-20(18)4-3-5-23(25)35-2)29-8-10-30(11-9-29)26(32)19-6-7-21(22(17-19)31(33)34)28-12-14-36-15-13-28/h3-7,16-17H,8-15H2,1-2H3
InChIKeyXCBBMLWMCODNNY-UHFFFAOYSA-N
MW491.55 g/mol
LogP3.26
Rot. Bonds5

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

[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone (PubChem CID 108741833) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is [4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
PubChem CID108741833
Molecular FormulaC26H29N5O5
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC Name[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
SMILESCOc1cccc2c(C)cc(N3CCN(C(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)CC3)nc12
InChIInChI=1S/C26H29N5O5/c1-18-16-24(27-25-20(18)4-3-5-23(25)35-2)29-8-10-30(11-9-29)26(32)19-6-7-21(22(17-19)31(33)34)28-12-14-36-15-13-28/h3-7,16-17H,8-15H2,1-2H3
InChIKeyXCBBMLWMCODNNY-UHFFFAOYSA-N
XLogP3.26
TPSA101.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108731180
(4-chloro-3-nitrophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108741823
[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone
CID 108741843
(4-chlorophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108764370
[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108731798
[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108736884
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone
CID 108731197
(4,5-dimethoxy-2-nitrophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108731183
(3,4-dimethoxyphenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108754706
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 108754718
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
CID 110839312
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821

Frequently Asked Questions

What is the IUPAC name of [4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
The IUPAC name of [4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone (CID 108741833) is [4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
The canonical SMILES for [4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone is COc1cccc2c(C)cc(N3CCN(C(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)CC3)nc12.
What is the InChIKey of [4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
The InChIKey is XCBBMLWMCODNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-18-16-24(27-25-20(18)4-3-5-23(25)35-2)29-8-10-30(11-9-29)26(32)19-6-7-21(22(17-19)31(33)34)28-12-14-36-15-13-28/h3-7,16-17H,8-15H2,1-2H3.
What are the key properties of [4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone has a molecular weight of 491.55 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone is sourced from PubChem (CID 108741833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).