3-cyclohexyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-ethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide

C30H32FN4O6+ — CID 138752731

IUPAC3-cyclohexyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-ethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide
SMILESCC[N+]1=CC(C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C30H31FN4O6/c1-4-34-17-21(29(37)35(30(34)38)19-8-6-5-7-9-19)28(36)33-18-10-11-25(22(31)14-18)41-24-12-13-32-23-16-27(40-3)26(39-2)15-20(23)24/h10-17,19,21H,4-9H2,1-3H3/p+1
InChIKeySWZQSVQJMSFVCD-UHFFFAOYSA-O
MW563.61 g/mol
LogP5.14
Rot. Bonds8

About 3-cyclohexyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-ethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide

3-cyclohexyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-ethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide (PubChem CID 138752731) has the molecular formula C30H32FN4O6+ and a molecular weight of 563.61 g/mol. Its IUPAC name is 3-cyclohexyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-ethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-ethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide
PubChem CID138752731
Molecular FormulaC30H32FN4O6+
Molecular Weight563.61 g/mol
Exact Mass563.23
IUPAC Name3-cyclohexyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-ethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide
SMILESCC[N+]1=CC(C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C30H31FN4O6/c1-4-34-17-21(29(37)35(30(34)38)19-8-6-5-7-9-19)28(36)33-18-10-11-25(22(31)14-18)41-24-12-13-32-23-16-27(40-3)26(39-2)15-20(23)24/h10-17,19,21H,4-9H2,1-3H3/p+1
InChIKeySWZQSVQJMSFVCD-UHFFFAOYSA-O
XLogP5.14
TPSA110.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-cyclohexyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-ethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyclohexylsulfanyl-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]acetamide
CID 22935551
1-[2-(diethylamino)-2-oxoethyl]-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide
CID 138752771
[1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] cyclopentanecarboxylate
CID 162666884
[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-[(1R,2S)-2-[(4-fluorophenyl)carbamoyl]cyclohexyl]-oxoazanium
CID 178037540
4-(6,7-dimethoxyquinolin-4-yl)oxy-N-ethyl-3-fluoroaniline
CID 67457884
1,3-bis(cyclopropylmethyl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2,4-dioxopyrimidine-5-carboxamide
CID 90452665
1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluoro-3-hydroxyphenyl)cyclopropane-1,1-dicarboxamide
CID 90435587
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(2-ethoxyethyl)-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide
CID 78118480
cis-(1R,2S)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3,3-dimethyl-2-N-naphthalen-1-ylcyclopropane-1,2-dicarboxamide
CID 178037610
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethyl-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 90452687
N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N-hexyloxamide
CID 143025998
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[(4-methylphenyl)methylsulfonyl]urea
CID 155539894

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-ethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide?
The IUPAC name of 3-cyclohexyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-ethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide (CID 138752731) is 3-cyclohexyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-ethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide.
What is the SMILES notation for 3-cyclohexyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-ethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide?
The canonical SMILES for 3-cyclohexyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-ethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide is CC[N+]1=CC(C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)C(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 3-cyclohexyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-ethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide?
The InChIKey is SWZQSVQJMSFVCD-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H31FN4O6/c1-4-34-17-21(29(37)35(30(34)38)19-8-6-5-7-9-19)28(36)33-18-10-11-25(22(31)14-18)41-24-12-13-32-23-16-27(40-3)26(39-2)15-20(23)24/h10-17,19,21H,4-9H2,1-3H3/p+1.
What are the key properties of 3-cyclohexyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-ethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide?
3-cyclohexyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-ethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide has a molecular weight of 563.61 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-ethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide is sourced from PubChem (CID 138752731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).