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

C29H31N3O4 — CID 155631830

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

4-[(2S,3R,4S,5S)-4-(diethylaminomethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (PubChem CID 155631830) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S)-4-(diethylaminomethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(2S,3R,4S,5S)-4-(diethylaminomethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
• PubChem CID: 155631830
• Molecular Formula: C29H31N3O4
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.23
• IUPAC Name: 4-[(2S,3R,4S,5S)-4-(diethylaminomethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
• SMILES: CCN(CC)C[C@@H]1[C@@H](c2ccccc2)C2(c3ccc(C#N)cc3)Oc3cncc(OC)c3[C@]2(O)[C@@H]1O
• InChI: InChI=1S/C29H31N3O4/c1-4-32(5-2)18-22-25(20-9-7-6-8-10-20)29(21-13-11-19(15-30)12-14-21)28(34,27(22)33)26-23(35-3)16-31-17-24(26)36-29/h6-14,16-17,22,25,27,33-34H,4-5,18H2,1-3H3/t22-,25-,27-,28+,29?/m1/s1
• InChIKey: OHMCJPYFMBQJKK-AEBVCBDNSA-N
• XLogP: 3.55
• TPSA: 98.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,5S)-4-(diethylaminomethyl)-2,3-dihydroxy-12-methoxy-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-[(2S,3R,4S,5S)-4-(diethylaminomethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 155631830) is 4-[(2S,3R,4S,5S)-4-(diethylaminomethyl)-2,3-dihydroxy-12-methoxy-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-[(2S,3R,4S,5S)-4-(diethylaminomethyl)-2,3-dihydroxy-12-methoxy-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-[(2S,3R,4S,5S)-4-(diethylaminomethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is CCN(CC)C[C@@H]1[C@@H](c2ccccc2)C2(c3ccc(C#N)cc3)Oc3cncc(OC)c3[C@]2(O)[C@@H]1O.

What is the InChIKey of 4-[(2S,3R,4S,5S)-4-(diethylaminomethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?

The InChIKey is OHMCJPYFMBQJKK-AEBVCBDNSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-4-32(5-2)18-22-25(20-9-7-6-8-10-20)29(21-13-11-19(15-30)12-14-21)28(34,27(22)33)26-23(35-3)16-31-17-24(26)36-29/h6-14,16-17,22,25,27,33-34H,4-5,18H2,1-3H3/t22-,25-,27-,28+,29?/m1/s1.

What are the key properties of 4-[(2S,3R,4S,5S)-4-(diethylaminomethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?

4-[(2S,3R,4S,5S)-4-(diethylaminomethyl)-2,3-dihydroxy-12-methoxy-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 485.58 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,3R,4S,5S)-4-(diethylaminomethyl)-2,3-dihydroxy-12-methoxy-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 155631830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).