methyl (2R)-4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carboxylate

C26H36FN3O4 — CID 145147719

IUPACmethyl (2R)-4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(CC2CCCCC2)CCN1CCC(O)c1c(F)cnc2ccc(OC)cc12
InChIInChI=1S/C26H36FN3O4/c1-33-19-8-9-22-20(14-19)25(21(27)15-28-22)24(31)10-11-30-13-12-29(17-23(30)26(32)34-2)16-18-6-4-3-5-7-18/h8-9,14-15,18,23-24,31H,3-7,10-13,16-17H2,1-2H3/t23-,24?/m1/s1
InChIKeyQSENUYJIZKXGKV-MIHMCVIASA-N
MW473.59 g/mol
LogP3.55
Rot. Bonds8

About methyl (2R)-4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carboxylate

methyl (2R)-4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carboxylate (PubChem CID 145147719) has the molecular formula C26H36FN3O4 and a molecular weight of 473.59 g/mol. Its IUPAC name is methyl (2R)-4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carboxylate
PubChem CID145147719
Molecular FormulaC26H36FN3O4
Molecular Weight473.59 g/mol
Exact Mass473.27
IUPAC Namemethyl (2R)-4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(CC2CCCCC2)CCN1CCC(O)c1c(F)cnc2ccc(OC)cc12
InChIInChI=1S/C26H36FN3O4/c1-33-19-8-9-22-20(14-19)25(21(27)15-28-22)24(31)10-11-30-13-12-29(17-23(30)26(32)34-2)16-18-6-4-3-5-7-18/h8-9,14-15,18,23-24,31H,3-7,10-13,16-17H2,1-2H3/t23-,24?/m1/s1
InChIKeyQSENUYJIZKXGKV-MIHMCVIASA-N
XLogP3.55
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carbaldehyde;methoxymethane
CID 145147663
methyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-prop-2-ynylpiperidine-3-carboxylate
CID 139996950
4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid
CID 69362150
4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide
CID 20797847
3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropanal
CID 145147650
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)-N-hydroxypiperidine-4-carboxamide
CID 22468588
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidine-4-carboxylic acid
CID 20797427
2-[4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidin-4-yl]acetic acid
CID 20797845
3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol
CID 22470930
(1S)-2-(5-amino-1,3-dioxan-2-yl)-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
CID 146550272
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-cyclopentylethyl)piperidin-4-yl]acetic acid
CID 20797426
4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 20798108

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carboxylate?
The IUPAC name of methyl (2R)-4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carboxylate (CID 145147719) is methyl (2R)-4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carboxylate is COC(=O)[C@H]1CN(CC2CCCCC2)CCN1CCC(O)c1c(F)cnc2ccc(OC)cc12.
What is the InChIKey of methyl (2R)-4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carboxylate?
The InChIKey is QSENUYJIZKXGKV-MIHMCVIASA-N. The full InChI is InChI=1S/C26H36FN3O4/c1-33-19-8-9-22-20(14-19)25(21(27)15-28-22)24(31)10-11-30-13-12-29(17-23(30)26(32)34-2)16-18-6-4-3-5-7-18/h8-9,14-15,18,23-24,31H,3-7,10-13,16-17H2,1-2H3/t23-,24?/m1/s1.
What are the key properties of methyl (2R)-4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carboxylate?
methyl (2R)-4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carboxylate has a molecular weight of 473.59 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carboxylate is sourced from PubChem (CID 145147719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).