ethyl 6-fluoro-4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-8-methylquinoline-3-carboxylate

C20H26FN3O3 — CID 133486042

IUPACethyl 6-fluoro-4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-8-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C)cc(F)cc2c1N1CCN(C[C@@H](C)O)CC1
InChIInChI=1S/C20H26FN3O3/c1-4-27-20(26)17-11-22-18-13(2)9-15(21)10-16(18)19(17)24-7-5-23(6-8-24)12-14(3)25/h9-11,14,25H,4-8,12H2,1-3H3/t14-/m1/s1
InChIKeyDSCNTHVPTAXPRK-CQSZACIVSA-N
MW375.44 g/mol
LogP2.36
Rot. Bonds5

About ethyl 6-fluoro-4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-8-methylquinoline-3-carboxylate

ethyl 6-fluoro-4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-8-methylquinoline-3-carboxylate (PubChem CID 133486042) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is ethyl 6-fluoro-4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-8-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-8-methylquinoline-3-carboxylate
PubChem CID133486042
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Nameethyl 6-fluoro-4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-8-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C)cc(F)cc2c1N1CCN(C[C@@H](C)O)CC1
InChIInChI=1S/C20H26FN3O3/c1-4-27-20(26)17-11-22-18-13(2)9-15(21)10-16(18)19(17)24-7-5-23(6-8-24)12-14(3)25/h9-11,14,25H,4-8,12H2,1-3H3/t14-/m1/s1
InChIKeyDSCNTHVPTAXPRK-CQSZACIVSA-N
XLogP2.36
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-fluoro-4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-8-methylquinoline-3-carboxylate with MolForge

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Related Compounds

1-(3-ethoxycarbonyl-6-fluoro-8-methylquinolin-4-yl)piperidine-4-carboxylic acid
CID 122047475
ethyl 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carboxylate
CID 133453618
ethyl 6-fluoro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-8-methylquinoline-3-carboxylate
CID 133410718
ethyl 4-amino-6-fluoro-8-methylquinoline-3-carboxylate
CID 54773005
1-(3-ethoxycarbonyl-6,8-dimethylquinolin-4-yl)piperidine-4-carboxylic acid
CID 122047467
ethyl 6,8-dimethyl-4-(4-methylpiperidin-1-yl)quinoline-3-carboxylate
CID 135272181
ethyl 6-fluoro-4-[4-(1-hydroxyethyl)piperidin-1-yl]quinoline-3-carboxylate
CID 133388780
ethyl 6-fluoro-4-[2-hydroxyethyl(methyl)amino]-8-methylquinoline-3-carboxylate
CID 133381447
1-(3-ethoxycarbonyl-6,8-dimethylquinolin-4-yl)pyrrolidine-3-carboxylic acid
CID 122048537
N-butan-2-yl-2-[4-(3-cyano-6-fluoro-8-methylquinolin-4-yl)piperazin-1-yl]acetamide
CID 133306197
ethyl 4-chloro-6,8-dimethylquinoline-3-carboxylate
CID 3352918
ethyl 4-(4-benzylpiperazin-1-yl)-8-chloroquinoline-3-carboxylate
CID 43840467

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-8-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-8-methylquinoline-3-carboxylate (CID 133486042) is ethyl 6-fluoro-4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-8-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-8-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-8-methylquinoline-3-carboxylate is CCOC(=O)c1cnc2c(C)cc(F)cc2c1N1CCN(C[C@@H](C)O)CC1.
What is the InChIKey of ethyl 6-fluoro-4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-8-methylquinoline-3-carboxylate?
The InChIKey is DSCNTHVPTAXPRK-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-4-27-20(26)17-11-22-18-13(2)9-15(21)10-16(18)19(17)24-7-5-23(6-8-24)12-14(3)25/h9-11,14,25H,4-8,12H2,1-3H3/t14-/m1/s1.
What are the key properties of ethyl 6-fluoro-4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-8-methylquinoline-3-carboxylate?
ethyl 6-fluoro-4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-8-methylquinoline-3-carboxylate has a molecular weight of 375.44 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-8-methylquinoline-3-carboxylate is sourced from PubChem (CID 133486042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).