methyl 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoate

C37H40ClF2N3O5 — CID 11377397

IUPACmethyl 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoate
SMILESCOC(=O)CCOc1nccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CCC2N3)C2CC2)c1C
InChIInChI=1S/C37H40ClF2N3O5/c1-22-25(15-17-41-36(22)48-19-16-32(44)46-2)21-43(27-10-11-27)37(45)33-28(20-26-9-14-31(33)42-26)24-7-5-23(6-8-24)4-3-18-47-35-30(40)13-12-29(39)34(35)38/h5-8,12-13,15,17,26-27,31,42H,3-4,9-11,14,16,18-21H2,1-2H3
InChIKeyOBZKOJIZVTTXFT-UHFFFAOYSA-N
MW680.19 g/mol
LogP6.74
Rot. Bonds14

About methyl 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoate

methyl 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoate (PubChem CID 11377397) has the molecular formula C37H40ClF2N3O5 and a molecular weight of 680.19 g/mol. Its IUPAC name is methyl 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoate
PubChem CID11377397
Molecular FormulaC37H40ClF2N3O5
Molecular Weight680.19 g/mol
Exact Mass679.26
IUPAC Namemethyl 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoate
SMILESCOC(=O)CCOc1nccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CCC2N3)C2CC2)c1C
InChIInChI=1S/C37H40ClF2N3O5/c1-22-25(15-17-41-36(22)48-19-16-32(44)46-2)21-43(27-10-11-27)37(45)33-28(20-26-9-14-31(33)42-26)24-7-5-23(6-8-24)4-3-18-47-35-30(40)13-12-29(39)34(35)38/h5-8,12-13,15,17,26-27,31,42H,3-4,9-11,14,16,18-21H2,1-2H3
InChIKeyOBZKOJIZVTTXFT-UHFFFAOYSA-N
XLogP6.74
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.19
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoate?
The IUPAC name of methyl 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoate (CID 11377397) is methyl 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoate.
What is the SMILES notation for methyl 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoate?
The canonical SMILES for methyl 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoate is COC(=O)CCOc1nccc(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3CCC2N3)C2CC2)c1C.
What is the InChIKey of methyl 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoate?
The InChIKey is OBZKOJIZVTTXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClF2N3O5/c1-22-25(15-17-41-36(22)48-19-16-32(44)46-2)21-43(27-10-11-27)37(45)33-28(20-26-9-14-31(33)42-26)24-7-5-23(6-8-24)4-3-18-47-35-30(40)13-12-29(39)34(35)38/h5-8,12-13,15,17,26-27,31,42H,3-4,9-11,14,16,18-21H2,1-2H3.
What are the key properties of methyl 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoate?
methyl 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoate has a molecular weight of 680.19 g/mol, XLogP of 6.74, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[[3-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carbonyl]-cyclopropylamino]methyl]-3-methyl-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 11377397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).