6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid

C28H30ClF2N3O5 — CID 122601877

IUPAC6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)c(C(=O)O)cnc2c1F
InChIInChI=1S/C28H30ClF2N3O5/c1-14-12-33(13-15(2)34(14)27(37)39-28(3,4)5)25-16-10-18(29)21(22-19(30)8-7-9-20(22)38-6)23(31)24(16)32-11-17(25)26(35)36/h7-11,14-15H,12-13H2,1-6H3,(H,35,36)/t14-,15+
InChIKeyMPXDRZRCDKCHRD-GASCZTMLSA-N
MW562.01 g/mol
LogP6.37
Rot. Bonds4

About 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid

6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid (PubChem CID 122601877) has the molecular formula C28H30ClF2N3O5 and a molecular weight of 562.01 g/mol. Its IUPAC name is 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid
PubChem CID122601877
Molecular FormulaC28H30ClF2N3O5
Molecular Weight562.01 g/mol
Exact Mass561.18
IUPAC Name6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)c(C(=O)O)cnc2c1F
InChIInChI=1S/C28H30ClF2N3O5/c1-14-12-33(13-15(2)34(14)27(37)39-28(3,4)5)25-16-10-18(29)21(22-19(30)8-7-9-20(22)38-6)23(31)24(16)32-11-17(25)26(35)36/h7-11,14-15H,12-13H2,1-6H3,(H,35,36)/t14-,15+
InChIKeyMPXDRZRCDKCHRD-GASCZTMLSA-N
XLogP6.37
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.01
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid (CID 122601877) is 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid is COc1cccc(F)c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)c(C(=O)O)cnc2c1F.
What is the InChIKey of 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid?
The InChIKey is MPXDRZRCDKCHRD-GASCZTMLSA-N. The full InChI is InChI=1S/C28H30ClF2N3O5/c1-14-12-33(13-15(2)34(14)27(37)39-28(3,4)5)25-16-10-18(29)21(22-19(30)8-7-9-20(22)38-6)23(31)24(16)32-11-17(25)26(35)36/h7-11,14-15H,12-13H2,1-6H3,(H,35,36)/t14-,15+.
What are the key properties of 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid?
6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid has a molecular weight of 562.01 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 122601877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).