sodium;(3R,5R)-7-[1-(4-fluorophenyl)-4-oxo-3-propan-2-yl-5H-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoic acid;hydride

C27H30FN2NaO5 — CID 173199351

IUPACsodium;(3R,5R)-7-[1-(4-fluorophenyl)-4-oxo-3-propan-2-yl-5H-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoic acid;hydride
SMILESCC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2c3ccccc3[nH]c(=O)c21.[H-].[Na+]
InChIInChI=1S/C27H29FN2O5.Na.H/c1-15(2)30-22(12-11-18(31)13-19(32)14-23(33)34)24(16-7-9-17(28)10-8-16)25-20-5-3-4-6-21(20)29-27(35)26(25)30;;/h3-10,15,18-19,31-32H,11-14H2,1-2H3,(H,29,35)(H,33,34);;/q;+1;-1/t18-,19-;;/m1../s1
InChIKeyGJSVXHIWPQODLS-BAMQSBMESA-N
MW504.53 g/mol
LogP1.51
Rot. Bonds9

About sodium;(3R,5R)-7-[1-(4-fluorophenyl)-4-oxo-3-propan-2-yl-5H-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoic acid;hydride

sodium;(3R,5R)-7-[1-(4-fluorophenyl)-4-oxo-3-propan-2-yl-5H-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoic acid;hydride (PubChem CID 173199351) has the molecular formula C27H30FN2NaO5 and a molecular weight of 504.53 g/mol. Its IUPAC name is sodium;(3R,5R)-7-[1-(4-fluorophenyl)-4-oxo-3-propan-2-yl-5H-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoic acid;hydride.

Molecular Properties

Compound Namesodium;(3R,5R)-7-[1-(4-fluorophenyl)-4-oxo-3-propan-2-yl-5H-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoic acid;hydride
PubChem CID173199351
Molecular FormulaC27H30FN2NaO5
Molecular Weight504.53 g/mol
Exact Mass504.20
IUPAC Namesodium;(3R,5R)-7-[1-(4-fluorophenyl)-4-oxo-3-propan-2-yl-5H-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoic acid;hydride
SMILESCC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2c3ccccc3[nH]c(=O)c21.[H-].[Na+]
InChIInChI=1S/C27H29FN2O5.Na.H/c1-15(2)30-22(12-11-18(31)13-19(32)14-23(33)34)24(16-7-9-17(28)10-8-16)25-20-5-3-4-6-21(20)29-27(35)26(25)30;;/h3-10,15,18-19,31-32H,11-14H2,1-2H3,(H,29,35)(H,33,34);;/q;+1;-1/t18-,19-;;/m1../s1
InChIKeyGJSVXHIWPQODLS-BAMQSBMESA-N
XLogP1.51
TPSA115.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze sodium;(3R,5R)-7-[1-(4-fluorophenyl)-4-oxo-3-propan-2-yl-5H-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoic acid;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;(3R,5R)-7-[1-(4-fluorophenyl)-4-oxo-3-propan-2-yl-5H-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoic acid;hydride?
The IUPAC name of sodium;(3R,5R)-7-[1-(4-fluorophenyl)-4-oxo-3-propan-2-yl-5H-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoic acid;hydride (CID 173199351) is sodium;(3R,5R)-7-[1-(4-fluorophenyl)-4-oxo-3-propan-2-yl-5H-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoic acid;hydride.
What is the SMILES notation for sodium;(3R,5R)-7-[1-(4-fluorophenyl)-4-oxo-3-propan-2-yl-5H-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoic acid;hydride?
The canonical SMILES for sodium;(3R,5R)-7-[1-(4-fluorophenyl)-4-oxo-3-propan-2-yl-5H-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoic acid;hydride is CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2c3ccccc3[nH]c(=O)c21.[H-].[Na+].
What is the InChIKey of sodium;(3R,5R)-7-[1-(4-fluorophenyl)-4-oxo-3-propan-2-yl-5H-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoic acid;hydride?
The InChIKey is GJSVXHIWPQODLS-BAMQSBMESA-N. The full InChI is InChI=1S/C27H29FN2O5.Na.H/c1-15(2)30-22(12-11-18(31)13-19(32)14-23(33)34)24(16-7-9-17(28)10-8-16)25-20-5-3-4-6-21(20)29-27(35)26(25)30;;/h3-10,15,18-19,31-32H,11-14H2,1-2H3,(H,29,35)(H,33,34);;/q;+1;-1/t18-,19-;;/m1../s1.
What are the key properties of sodium;(3R,5R)-7-[1-(4-fluorophenyl)-4-oxo-3-propan-2-yl-5H-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoic acid;hydride?
sodium;(3R,5R)-7-[1-(4-fluorophenyl)-4-oxo-3-propan-2-yl-5H-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoic acid;hydride has a molecular weight of 504.53 g/mol, XLogP of 1.51, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3R,5R)-7-[1-(4-fluorophenyl)-4-oxo-3-propan-2-yl-5H-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoic acid;hydride is sourced from PubChem (CID 173199351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).