(7S)-2-[2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C23H24N6O — CID 163814888

IUPAC(7S)-2-[2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCOc1cc(CCc2nc3n(n2)CC[C@H]3c2ccccc2)cnc1-n1cnc(C)c1
InChIInChI=1S/C23H24N6O/c1-16-14-28(15-25-16)23-20(30-2)12-17(13-24-23)8-9-21-26-22-19(10-11-29(22)27-21)18-6-4-3-5-7-18/h3-7,12-15,19H,8-11H2,1-2H3/t19-/m0/s1
InChIKeyNQLPEBOZNJKUOP-IBGZPJMESA-N
MW400.49 g/mol
LogP3.50
Rot. Bonds6

About (7S)-2-[2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(7S)-2-[2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 163814888) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is (7S)-2-[2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(7S)-2-[2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID163814888
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name(7S)-2-[2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESCOc1cc(CCc2nc3n(n2)CC[C@H]3c2ccccc2)cnc1-n1cnc(C)c1
InChIInChI=1S/C23H24N6O/c1-16-14-28(15-25-16)23-20(30-2)12-17(13-24-23)8-9-21-26-22-19(10-11-29(22)27-21)18-6-4-3-5-7-18/h3-7,12-15,19H,8-11H2,1-2H3/t19-/m0/s1
InChIKeyNQLPEBOZNJKUOP-IBGZPJMESA-N
XLogP3.50
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7S)-2-[2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-[2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (7S)-2-[2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 163814888) is (7S)-2-[2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (7S)-2-[2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (7S)-2-[2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is COc1cc(CCc2nc3n(n2)CC[C@H]3c2ccccc2)cnc1-n1cnc(C)c1.
What is the InChIKey of (7S)-2-[2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is NQLPEBOZNJKUOP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24N6O/c1-16-14-28(15-25-16)23-20(30-2)12-17(13-24-23)8-9-21-26-22-19(10-11-29(22)27-21)18-6-4-3-5-7-18/h3-7,12-15,19H,8-11H2,1-2H3/t19-/m0/s1.
What are the key properties of (7S)-2-[2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(7S)-2-[2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 400.49 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethyl]-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 163814888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).