N,N-dimethylethanamine;4-[(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

C28H31N3O3 — CID 145318792

IUPACN,N-dimethylethanamine;4-[(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCCN(C)C.COc1cncc2c1[C@]1(O)CC[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C24H20N2O3.C4H11N/c1-28-20-14-26-15-21-22(20)23(27)12-11-19(17-5-3-2-4-6-17)24(23,29-21)18-9-7-16(13-25)8-10-18;1-4-5(2)3/h2-10,14-15,19,27H,11-12H2,1H3;4H2,1-3H3/t19-,23+,24-;/m0./s1
InChIKeyYETWZXXDDIDCNL-DZCBXEEYSA-N
MW457.57 g/mol
LogP4.58
Rot. Bonds4

About N,N-dimethylethanamine;4-[(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

N,N-dimethylethanamine;4-[(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (PubChem CID 145318792) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N,N-dimethylethanamine;4-[(2R,5S,6R)-2-hydroxy-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 NameN,N-dimethylethanamine;4-[(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
PubChem CID145318792
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC NameN,N-dimethylethanamine;4-[(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCCN(C)C.COc1cncc2c1[C@]1(O)CC[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C24H20N2O3.C4H11N/c1-28-20-14-26-15-21-22(20)23(27)12-11-19(17-5-3-2-4-6-17)24(23,29-21)18-9-7-16(13-25)8-10-18;1-4-5(2)3/h2-10,14-15,19,27H,11-12H2,1H3;4H2,1-3H3/t19-,23+,24-;/m0./s1
InChIKeyYETWZXXDDIDCNL-DZCBXEEYSA-N
XLogP4.58
TPSA78.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-dimethylethanamine;4-[(2R,5S,6R)-2-hydroxy-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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Related Compounds

4-[(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;N-methyl-1-phenylmethanamine
CID 145318802
6-(4-chlorophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N,N-dimethylmethanamine
CID 145319013
(2R,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
CID 145318655
6-(4-cyanophenyl)-2-hydroxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-12-carbonitrile
CID 145319177
4-[(2R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
CID 166777497
(2R,5S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol;N-(2-hydroxyethyl)-N-methylformamide
CID 145318839
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
4-[2-hydroxy-12-methoxy-3-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile;methanol
CID 145319256
4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;2,2-difluoro-N,N-dimethylethanamine
CID 145318751
4-(10-chloro-2-hydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl)benzonitrile;N-methylmethanamine
CID 145318885
4-[(2S,3R,4S,5S,6R)-4-[(cyclopropylamino)methyl]-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 129138691
4-[(2S,3R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 129180028

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylethanamine;4-[(2R,5S,6R)-2-hydroxy-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 N,N-dimethylethanamine;4-[(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 145318792) is N,N-dimethylethanamine;4-[(2R,5S,6R)-2-hydroxy-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 N,N-dimethylethanamine;4-[(2R,5S,6R)-2-hydroxy-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 N,N-dimethylethanamine;4-[(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is CCN(C)C.COc1cncc2c1[C@]1(O)CC[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.
What is the InChIKey of N,N-dimethylethanamine;4-[(2R,5S,6R)-2-hydroxy-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 YETWZXXDDIDCNL-DZCBXEEYSA-N. The full InChI is InChI=1S/C24H20N2O3.C4H11N/c1-28-20-14-26-15-21-22(20)23(27)12-11-19(17-5-3-2-4-6-17)24(23,29-21)18-9-7-16(13-25)8-10-18;1-4-5(2)3/h2-10,14-15,19,27H,11-12H2,1H3;4H2,1-3H3/t19-,23+,24-;/m0./s1.
What are the key properties of N,N-dimethylethanamine;4-[(2R,5S,6R)-2-hydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
N,N-dimethylethanamine;4-[(2R,5S,6R)-2-hydroxy-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 457.57 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylethanamine;4-[(2R,5S,6R)-2-hydroxy-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 145318792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).