sodium (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate

C25H23FNNaO4 — CID 23696934

IUPACsodium (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESO=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Na+]
InChIInChI=1S/C25H24FNO4.Na/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);/q;+1/p-1/b12-11+;/t18-,19-;/m1./s1
InChIKeyNBDQGOCGYHMDSJ-NRFPMOEYSA-M
MW443.45 g/mol
LogP0.19
Rot. Bonds8

About sodium (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate

sodium (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 23696934) has the molecular formula C25H23FNNaO4 and a molecular weight of 443.45 g/mol. Its IUPAC name is sodium (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID23696934
Molecular FormulaC25H23FNNaO4
Molecular Weight443.45 g/mol
Exact Mass443.15
IUPAC Namesodium (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESO=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Na+]
InChIInChI=1S/C25H24FNO4.Na/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);/q;+1/p-1/b12-11+;/t18-,19-;/m1./s1
InChIKeyNBDQGOCGYHMDSJ-NRFPMOEYSA-M
XLogP0.19
TPSA93.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 446155
Glenvastatin
CID 5281970
(6E)-7-(3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl)-3,5-dihydroxyhept-6-enoic acid
CID 5353627
Sri 62320
CID 23663976
6-{2-[6-Chloro-4-(4-fluoro-phenyl)-2-isopropyl-quinolin-3-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 14229352
ITAVASTATIN Ca
CID 11251522
Pitavastatin Magnesium
CID 25069056
(3R,6E)-7-[6-tert-butyl-4-(4-fluorophenyl)-2-(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 56947044

Frequently Asked Questions

What is the IUPAC name of sodium (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of sodium (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate (CID 23696934) is sodium (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate is O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Na+].
What is the InChIKey of sodium (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is NBDQGOCGYHMDSJ-NRFPMOEYSA-M. The full InChI is InChI=1S/C25H24FNO4.Na/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);/q;+1/p-1/b12-11+;/t18-,19-;/m1./s1.
What are the key properties of sodium (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate?
sodium (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 443.45 g/mol, XLogP of 0.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 23696934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).