methyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-prop-2-ynylpiperidine-3-carboxylate

C23H27FN2O4 — CID 139996950

IUPACmethyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-prop-2-ynylpiperidine-3-carboxylate
SMILESC#CCN1CCC(CCC(O)c2c(F)cnc3ccc(OC)cc23)C(C(=O)OC)C1
InChIInChI=1S/C23H27FN2O4/c1-4-10-26-11-9-15(18(14-26)23(28)30-3)5-8-21(27)22-17-12-16(29-2)6-7-20(17)25-13-19(22)24/h1,6-7,12-13,15,18,21,27H,5,8-11,14H2,2-3H3
InChIKeyCNRVTVULCCQRMT-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.94
Rot. Bonds7

About methyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-prop-2-ynylpiperidine-3-carboxylate

methyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-prop-2-ynylpiperidine-3-carboxylate (PubChem CID 139996950) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is methyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-prop-2-ynylpiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-prop-2-ynylpiperidine-3-carboxylate
PubChem CID139996950
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Namemethyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-prop-2-ynylpiperidine-3-carboxylate
SMILESC#CCN1CCC(CCC(O)c2c(F)cnc3ccc(OC)cc23)C(C(=O)OC)C1
InChIInChI=1S/C23H27FN2O4/c1-4-10-26-11-9-15(18(14-26)23(28)30-3)5-8-21(27)22-17-12-16(29-2)6-7-20(17)25-13-19(22)24/h1,6-7,12-13,15,18,21,27H,5,8-11,14H2,2-3H3
InChIKeyCNRVTVULCCQRMT-UHFFFAOYSA-N
XLogP2.94
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-prop-2-ynylpiperidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid
CID 69362150
tert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate
CID 71052996
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 22643893
methyl (2R)-4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carboxylate
CID 145147719
2-[4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 69361392
(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 21347291
(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70172689
(3R,4R)-1-[3-(4-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70174223
methyl (3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylate
CID 53238633
methyl (3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylate
CID 69408518
(3R,4R)-1-[3-(3-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 21347757
(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid
CID 21347509

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-prop-2-ynylpiperidine-3-carboxylate?
The IUPAC name of methyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-prop-2-ynylpiperidine-3-carboxylate (CID 139996950) is methyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-prop-2-ynylpiperidine-3-carboxylate.
What is the SMILES notation for methyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-prop-2-ynylpiperidine-3-carboxylate?
The canonical SMILES for methyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-prop-2-ynylpiperidine-3-carboxylate is C#CCN1CCC(CCC(O)c2c(F)cnc3ccc(OC)cc23)C(C(=O)OC)C1.
What is the InChIKey of methyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-prop-2-ynylpiperidine-3-carboxylate?
The InChIKey is CNRVTVULCCQRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-4-10-26-11-9-15(18(14-26)23(28)30-3)5-8-21(27)22-17-12-16(29-2)6-7-20(17)25-13-19(22)24/h1,6-7,12-13,15,18,21,27H,5,8-11,14H2,2-3H3.
What are the key properties of methyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-prop-2-ynylpiperidine-3-carboxylate?
methyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-prop-2-ynylpiperidine-3-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-prop-2-ynylpiperidine-3-carboxylate is sourced from PubChem (CID 139996950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).