ethyl 4-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate

C28H38FN5O3 — CID 91048107

IUPACethyl 4-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
SMILESCCOC(=O)N1CCc2[nH]c(C)nc2C1C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1cccc(F)c1
InChIInChI=1S/C28H38FN5O3/c1-4-37-28(36)34-13-11-25-26(31-17(2)30-25)27(34)20-15-22-8-9-23(16-20)33(22)12-10-24(32-18(3)35)19-6-5-7-21(29)14-19/h5-7,14,20,22-24,27H,4,8-13,15-16H2,1-3H3,(H,30,31)(H,32,35)/t20?,22?,23?,24-,27?/m0/s1
InChIKeyRNTYSKYLAAGCMK-ORXFLKASSA-N
MW511.64 g/mol
LogP4.42
Rot. Bonds7

About ethyl 4-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate

ethyl 4-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 91048107) has the molecular formula C28H38FN5O3 and a molecular weight of 511.64 g/mol. Its IUPAC name is ethyl 4-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
PubChem CID91048107
Molecular FormulaC28H38FN5O3
Molecular Weight511.64 g/mol
Exact Mass511.30
IUPAC Nameethyl 4-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
SMILESCCOC(=O)N1CCc2[nH]c(C)nc2C1C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1cccc(F)c1
InChIInChI=1S/C28H38FN5O3/c1-4-37-28(36)34-13-11-25-26(31-17(2)30-25)27(34)20-15-22-8-9-23(16-20)33(22)12-10-24(32-18(3)35)19-6-5-7-21(29)14-19/h5-7,14,20,22-24,27H,4,8-13,15-16H2,1-3H3,(H,30,31)(H,32,35)/t20?,22?,23?,24-,27?/m0/s1
InChIKeyRNTYSKYLAAGCMK-ORXFLKASSA-N
XLogP4.42
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate (CID 91048107) is ethyl 4-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate is CCOC(=O)N1CCc2[nH]c(C)nc2C1C1CC2CCC(C1)N2CC[C@H](NC(C)=O)c1cccc(F)c1.
What is the InChIKey of ethyl 4-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is RNTYSKYLAAGCMK-ORXFLKASSA-N. The full InChI is InChI=1S/C28H38FN5O3/c1-4-37-28(36)34-13-11-25-26(31-17(2)30-25)27(34)20-15-22-8-9-23(16-20)33(22)12-10-24(32-18(3)35)19-6-5-7-21(29)14-19/h5-7,14,20,22-24,27H,4,8-13,15-16H2,1-3H3,(H,30,31)(H,32,35)/t20?,22?,23?,24-,27?/m0/s1.
What are the key properties of ethyl 4-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
ethyl 4-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 511.64 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[8-[(3S)-3-acetamido-3-(3-fluorophenyl)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 91048107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).