5-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]-N-methylthiophene-2-carboxamide

C26H28FN3O2S — CID 58481771

IUPAC5-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]-N-methylthiophene-2-carboxamide
SMILESCNC(=O)c1ccc([C@@](C)(O)[C@H]2CCCC3=Cc4c(-c5ccc(F)cc5)ncn4C[C@@]32C)s1
InChIInChI=1S/C26H28FN3O2S/c1-25-14-30-15-29-23(16-7-9-18(27)10-8-16)19(30)13-17(25)5-4-6-21(25)26(2,32)22-12-11-20(33-22)24(31)28-3/h7-13,15,21,32H,4-6,14H2,1-3H3,(H,28,31)/t21-,25-,26-/m0/s1
InChIKeySHLLJBBKQIVTPZ-MZBJOSPHSA-N
MW465.59 g/mol
LogP5.22
Rot. Bonds4

About 5-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]-N-methylthiophene-2-carboxamide

5-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]-N-methylthiophene-2-carboxamide (PubChem CID 58481771) has the molecular formula C26H28FN3O2S and a molecular weight of 465.59 g/mol. Its IUPAC name is 5-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]-N-methylthiophene-2-carboxamide
PubChem CID58481771
Molecular FormulaC26H28FN3O2S
Molecular Weight465.59 g/mol
Exact Mass465.19
IUPAC Name5-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]-N-methylthiophene-2-carboxamide
SMILESCNC(=O)c1ccc([C@@](C)(O)[C@H]2CCCC3=Cc4c(-c5ccc(F)cc5)ncn4C[C@@]32C)s1
InChIInChI=1S/C26H28FN3O2S/c1-25-14-30-15-29-23(16-7-9-18(27)10-8-16)19(30)13-17(25)5-4-6-21(25)26(2,32)22-12-11-20(33-22)24(31)28-3/h7-13,15,21,32H,4-6,14H2,1-3H3,(H,28,31)/t21-,25-,26-/m0/s1
InChIKeySHLLJBBKQIVTPZ-MZBJOSPHSA-N
XLogP5.22
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]-N-methylthiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of 5-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]-N-methylthiophene-2-carboxamide (CID 58481771) is 5-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for 5-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]-N-methylthiophene-2-carboxamide is CNC(=O)c1ccc([C@@](C)(O)[C@H]2CCCC3=Cc4c(-c5ccc(F)cc5)ncn4C[C@@]32C)s1.
What is the InChIKey of 5-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]-N-methylthiophene-2-carboxamide?
The InChIKey is SHLLJBBKQIVTPZ-MZBJOSPHSA-N. The full InChI is InChI=1S/C26H28FN3O2S/c1-25-14-30-15-29-23(16-7-9-18(27)10-8-16)19(30)13-17(25)5-4-6-21(25)26(2,32)22-12-11-20(33-22)24(31)28-3/h7-13,15,21,32H,4-6,14H2,1-3H3,(H,28,31)/t21-,25-,26-/m0/s1.
What are the key properties of 5-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]-N-methylthiophene-2-carboxamide?
5-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]-N-methylthiophene-2-carboxamide has a molecular weight of 465.59 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[(5aR,6S)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-1-hydroxyethyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 58481771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).