4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

C29H29N3O5 — CID 129138686

IUPAC4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCOc1cncc2c1[C@]1(O)[C@@H](CNC3COC3)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C29H29N3O5/c1-35-24-13-31-14-25-27(24)28(34)23(12-32-21-16-36-17-21)22(15-33)26(19-5-3-2-4-6-19)29(28,37-25)20-9-7-18(11-30)8-10-20/h2-10,13-14,21-23,26,32-34H,12,15-17H2,1H3/t22-,23-,26+,28+,29-/m0/s1
InChIKeyQBUZQLIIUMACKY-PUOQHSKASA-N
MW499.57 g/mol
LogP2.45
Rot. Bonds7

About 4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (PubChem CID 129138686) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
PubChem CID129138686
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCOc1cncc2c1[C@]1(O)[C@@H](CNC3COC3)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C29H29N3O5/c1-35-24-13-31-14-25-27(24)28(34)23(12-32-21-16-36-17-21)22(15-33)26(19-5-3-2-4-6-19)29(28,37-25)20-9-7-18(11-30)8-10-20/h2-10,13-14,21-23,26,32-34H,12,15-17H2,1H3/t22-,23-,26+,28+,29-/m0/s1
InChIKeyQBUZQLIIUMACKY-PUOQHSKASA-N
XLogP2.45
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The IUPAC name of 4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 129138686) is 4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile.
What is the SMILES notation for 4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The canonical SMILES for 4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is COc1cncc2c1[C@]1(O)[C@@H](CNC3COC3)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.
What is the InChIKey of 4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The InChIKey is QBUZQLIIUMACKY-PUOQHSKASA-N. The full InChI is InChI=1S/C29H29N3O5/c1-35-24-13-31-14-25-27(24)28(34)23(12-32-21-16-36-17-21)22(15-33)26(19-5-3-2-4-6-19)29(28,37-25)20-9-7-18(11-30)8-10-20/h2-10,13-14,21-23,26,32-34H,12,15-17H2,1H3/t22-,23-,26+,28+,29-/m0/s1.
What are the key properties of 4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile has a molecular weight of 499.57 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-[(oxetan-3-ylamino)methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is sourced from PubChem (CID 129138686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).