[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate

C37H45FN2O5 — CID 164822912

IUPAC[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
SMILESCOc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(=O)OC(C)(C)C)c3)cc2CN2CCC(C)(C)C2)c(F)cn1
InChIInChI=1S/C37H45FN2O5/c1-23(34(41)45-36(2,3)4)33(24-11-12-24)25-9-8-10-28(18-25)44-35(42)26-13-14-29(30-19-32(43-7)39-20-31(30)38)27(17-26)21-40-16-15-37(5,6)22-40/h8-10,13-14,17-20,23-24,33H,11-12,15-16,21-22H2,1-7H3/t23-,33-/m0/s1
InChIKeyXKEITPSJKAYUHO-WYOOIXGGSA-N
MW616.77 g/mol
LogP7.82
Rot. Bonds10

About [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate

[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate (PubChem CID 164822912) has the molecular formula C37H45FN2O5 and a molecular weight of 616.77 g/mol. Its IUPAC name is [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate.

Molecular Properties

Compound Name[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
PubChem CID164822912
Molecular FormulaC37H45FN2O5
Molecular Weight616.77 g/mol
Exact Mass616.33
IUPAC Name[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
SMILESCOc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(=O)OC(C)(C)C)c3)cc2CN2CCC(C)(C)C2)c(F)cn1
InChIInChI=1S/C37H45FN2O5/c1-23(34(41)45-36(2,3)4)33(24-11-12-24)25-9-8-10-28(18-25)44-35(42)26-13-14-29(30-19-32(43-7)39-20-31(30)38)27(17-26)21-40-16-15-37(5,6)22-40/h8-10,13-14,17-20,23-24,33H,11-12,15-16,21-22H2,1-7H3/t23-,33-/m0/s1
InChIKeyXKEITPSJKAYUHO-WYOOIXGGSA-N
XLogP7.82
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.77
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate?
The IUPAC name of [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate (CID 164822912) is [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate.
What is the SMILES notation for [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate?
The canonical SMILES for [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate is COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(=O)OC(C)(C)C)c3)cc2CN2CCC(C)(C)C2)c(F)cn1.
What is the InChIKey of [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate?
The InChIKey is XKEITPSJKAYUHO-WYOOIXGGSA-N. The full InChI is InChI=1S/C37H45FN2O5/c1-23(34(41)45-36(2,3)4)33(24-11-12-24)25-9-8-10-28(18-25)44-35(42)26-13-14-29(30-19-32(43-7)39-20-31(30)38)27(17-26)21-40-16-15-37(5,6)22-40/h8-10,13-14,17-20,23-24,33H,11-12,15-16,21-22H2,1-7H3/t23-,33-/m0/s1.
What are the key properties of [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate?
[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate has a molecular weight of 616.77 g/mol, XLogP of 7.82, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[(3,3-dimethylpyrrolidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate is sourced from PubChem (CID 164822912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).