4-[(2S,3R,4S,5S,6R)-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 129138946

IUPAC4-[(2S,3R,4S,5S,6R)-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
SMILESCCN(CC)C[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(C#N)cc2)[C@@H]1c1ccccc1
InChIInChI=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
InChIKeyOHMCJPYFMBQJKK-PACMUOCQSA-N
MW485.58 g/mol
LogP3.55
Rot. Bonds7

About 4-[(2S,3R,4S,5S,6R)-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,6R)-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 129138946) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S,6R)-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 Name4-[(2S,3R,4S,5S,6R)-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 CID129138946
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name4-[(2S,3R,4S,5S,6R)-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
SMILESCCN(CC)C[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(C#N)cc2)[C@@H]1c1ccccc1
InChIInChI=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
InChIKeyOHMCJPYFMBQJKK-PACMUOCQSA-N
XLogP3.55
TPSA98.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(2S,3R,4S,5S,6R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,5S,6R)-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,6R)-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 129138946) is 4-[(2S,3R,4S,5S,6R)-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,6R)-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,6R)-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](O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(C#N)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of 4-[(2S,3R,4S,5S,6R)-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-PACMUOCQSA-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,6R)-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,6R)-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,6R)-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 129138946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).