sodium (2S,3R)-3-[2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate

C36H40FN2NaO4 — CID 159766703

IUPACsodium (2S,3R)-3-[2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2CN2C3CCCC2CC3)c(F)cn1.[Na+]
InChIInChI=1S/C36H41FN2O4.Na/c1-21(36(40)41)35(23-7-8-23)25-9-6-22-11-15-32(43-33(22)17-25)24-10-14-29(30-18-34(42-2)38-19-31(30)37)26(16-24)20-39-27-4-3-5-28(39)13-12-27;/h6,9-10,14,16-19,21,23,27-28,32,35H,3-5,7-8,11-13,15,20H2,1-2H3,(H,40,41);/q;+1/p-1/t21-,27?,28?,32?,35-;/m0./s1
InChIKeyMWLUOGCJTDAOMS-RYFIOVCISA-M
MW606.71 g/mol
LogP3.36
Rot. Bonds9

About sodium (2S,3R)-3-[2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate

sodium (2S,3R)-3-[2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate (PubChem CID 159766703) has the molecular formula C36H40FN2NaO4 and a molecular weight of 606.71 g/mol. Its IUPAC name is sodium (2S,3R)-3-[2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate.

Molecular Properties

Compound Namesodium (2S,3R)-3-[2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate
PubChem CID159766703
Molecular FormulaC36H40FN2NaO4
Molecular Weight606.71 g/mol
Exact Mass606.29
IUPAC Namesodium (2S,3R)-3-[2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2CN2C3CCCC2CC3)c(F)cn1.[Na+]
InChIInChI=1S/C36H41FN2O4.Na/c1-21(36(40)41)35(23-7-8-23)25-9-6-22-11-15-32(43-33(22)17-25)24-10-14-29(30-18-34(42-2)38-19-31(30)37)26(16-24)20-39-27-4-3-5-28(39)13-12-27;/h6,9-10,14,16-19,21,23,27-28,32,35H,3-5,7-8,11-13,15,20H2,1-2H3,(H,40,41);/q;+1/p-1/t21-,27?,28?,32?,35-;/m0./s1
InChIKeyMWLUOGCJTDAOMS-RYFIOVCISA-M
XLogP3.36
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.71
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze sodium (2S,3R)-3-[2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (2S,3R)-3-[2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate?
The IUPAC name of sodium (2S,3R)-3-[2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate (CID 159766703) is sodium (2S,3R)-3-[2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate.
What is the SMILES notation for sodium (2S,3R)-3-[2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate?
The canonical SMILES for sodium (2S,3R)-3-[2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate is COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2CN2C3CCCC2CC3)c(F)cn1.[Na+].
What is the InChIKey of sodium (2S,3R)-3-[2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate?
The InChIKey is MWLUOGCJTDAOMS-RYFIOVCISA-M. The full InChI is InChI=1S/C36H41FN2O4.Na/c1-21(36(40)41)35(23-7-8-23)25-9-6-22-11-15-32(43-33(22)17-25)24-10-14-29(30-18-34(42-2)38-19-31(30)37)26(16-24)20-39-27-4-3-5-28(39)13-12-27;/h6,9-10,14,16-19,21,23,27-28,32,35H,3-5,7-8,11-13,15,20H2,1-2H3,(H,40,41);/q;+1/p-1/t21-,27?,28?,32?,35-;/m0./s1.
What are the key properties of sodium (2S,3R)-3-[2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate?
sodium (2S,3R)-3-[2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate has a molecular weight of 606.71 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3R)-3-[2-[3-(8-azabicyclo[3.2.1]octan-8-ylmethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate is sourced from PubChem (CID 159766703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).