ethyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate

C29H31Cl2FN4O3 — CID 138471228

IUPACethyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)nnn2-c2c(Cl)cccc2Cl)c(F)c1
InChIInChI=1S/C29H31Cl2FN4O3/c1-2-38-27(37)11-7-17-6-10-24(23(32)12-17)35-15-19-13-20(35)14-26(19)39-16-25-28(18-8-9-18)33-34-36(25)29-21(30)4-3-5-22(29)31/h3-6,10,12,18-20,26H,2,7-9,11,13-16H2,1H3/t19-,20-,26+/m0/s1
InChIKeyALRMNRQFHOKWAK-CUVVAGTFSA-N
MW573.50 g/mol
LogP6.27
Rot. Bonds10

About ethyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate

ethyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate (PubChem CID 138471228) has the molecular formula C29H31Cl2FN4O3 and a molecular weight of 573.50 g/mol. Its IUPAC name is ethyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate
PubChem CID138471228
Molecular FormulaC29H31Cl2FN4O3
Molecular Weight573.50 g/mol
Exact Mass572.18
IUPAC Nameethyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)nnn2-c2c(Cl)cccc2Cl)c(F)c1
InChIInChI=1S/C29H31Cl2FN4O3/c1-2-38-27(37)11-7-17-6-10-24(23(32)12-17)35-15-19-13-20(35)14-26(19)39-16-25-28(18-8-9-18)33-34-36(25)29-21(30)4-3-5-22(29)31/h3-6,10,12,18-20,26H,2,7-9,11,13-16H2,1H3/t19-,20-,26+/m0/s1
InChIKeyALRMNRQFHOKWAK-CUVVAGTFSA-N
XLogP6.27
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.50
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate (CID 138471228) is ethyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate is CCOC(=O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)nnn2-c2c(Cl)cccc2Cl)c(F)c1.
What is the InChIKey of ethyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate?
The InChIKey is ALRMNRQFHOKWAK-CUVVAGTFSA-N. The full InChI is InChI=1S/C29H31Cl2FN4O3/c1-2-38-27(37)11-7-17-6-10-24(23(32)12-17)35-15-19-13-20(35)14-26(19)39-16-25-28(18-8-9-18)33-34-36(25)29-21(30)4-3-5-22(29)31/h3-6,10,12,18-20,26H,2,7-9,11,13-16H2,1H3/t19-,20-,26+/m0/s1.
What are the key properties of ethyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate?
ethyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate has a molecular weight of 573.50 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoate is sourced from PubChem (CID 138471228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).