4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

C25H22ClN3O4 — CID 129139117

IUPAC4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCOc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](CN)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C25H22ClN3O4/c1-32-23-21-18(11-19(26)29-23)33-25(16-9-7-14(12-27)8-10-16)20(15-5-3-2-4-6-15)17(13-28)22(30)24(21,25)31/h2-11,17,20,22,30-31H,13,28H2,1H3/t17-,20-,22-,24+,25+/m1/s1
InChIKeyJSGLTNDLFBFZFN-UUZKZGARSA-N
MW463.92 g/mol
LogP2.82
Rot. Bonds4

About 4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (PubChem CID 129139117) has the molecular formula C25H22ClN3O4 and a molecular weight of 463.92 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
PubChem CID129139117
Molecular FormulaC25H22ClN3O4
Molecular Weight463.92 g/mol
Exact Mass463.13
IUPAC Name4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCOc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](CN)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C25H22ClN3O4/c1-32-23-21-18(11-19(26)29-23)33-25(16-9-7-14(12-27)8-10-16)20(15-5-3-2-4-6-15)17(13-28)22(30)24(21,25)31/h2-11,17,20,22,30-31H,13,28H2,1H3/t17-,20-,22-,24+,25+/m1/s1
InChIKeyJSGLTNDLFBFZFN-UUZKZGARSA-N
XLogP2.82
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The IUPAC name of 4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 129139117) is 4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The canonical SMILES for 4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is COc1nc(Cl)cc2c1[C@]1(O)[C@H](O)[C@H](CN)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.
What is the InChIKey of 4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The InChIKey is JSGLTNDLFBFZFN-UUZKZGARSA-N. The full InChI is InChI=1S/C25H22ClN3O4/c1-32-23-21-18(11-19(26)29-23)33-25(16-9-7-14(12-27)8-10-16)20(15-5-3-2-4-6-15)17(13-28)22(30)24(21,25)31/h2-11,17,20,22,30-31H,13,28H2,1H3/t17-,20-,22-,24+,25+/m1/s1.
What are the key properties of 4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile has a molecular weight of 463.92 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-10-chloro-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is sourced from PubChem (CID 129139117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).