(2S,3R,4S,5S,6R)-4-[[cyclopropyl(methyl)amino]methyl]-12-methoxy-5,6-diphenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;formonitrile

C29H31N3O4 — CID 161354348

IUPAC(2S,3R,4S,5S,6R)-4-[[cyclopropyl(methyl)amino]methyl]-12-methoxy-5,6-diphenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;formonitrile
SMILESC#N.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)C3CC3)[C@@H](c3ccccc3)[C@]1(c1ccccc1)O2
InChIInChI=1S/C28H30N2O4.CHN/c1-30(20-13-14-20)17-21-24(18-9-5-3-6-10-18)28(19-11-7-4-8-12-19)27(32,26(21)31)25-22(33-2)15-29-16-23(25)34-28;1-2/h3-12,15-16,20-21,24,26,31-32H,13-14,17H2,1-2H3;1H/t21-,24-,26-,27+,28+;/m1./s1
InChIKeyVOILEHMUPHNPGZ-YKAKPORASA-N
MW485.58 g/mol
LogP3.57
Rot. Bonds6

About (2S,3R,4S,5S,6R)-4-[[cyclopropyl(methyl)amino]methyl]-12-methoxy-5,6-diphenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;formonitrile

(2S,3R,4S,5S,6R)-4-[[cyclopropyl(methyl)amino]methyl]-12-methoxy-5,6-diphenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;formonitrile (PubChem CID 161354348) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-4-[[cyclopropyl(methyl)amino]methyl]-12-methoxy-5,6-diphenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;formonitrile.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-4-[[cyclopropyl(methyl)amino]methyl]-12-methoxy-5,6-diphenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;formonitrile
PubChem CID161354348
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name(2S,3R,4S,5S,6R)-4-[[cyclopropyl(methyl)amino]methyl]-12-methoxy-5,6-diphenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;formonitrile
SMILESC#N.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)C3CC3)[C@@H](c3ccccc3)[C@]1(c1ccccc1)O2
InChIInChI=1S/C28H30N2O4.CHN/c1-30(20-13-14-20)17-21-24(18-9-5-3-6-10-18)28(19-11-7-4-8-12-19)27(32,26(21)31)25-22(33-2)15-29-16-23(25)34-28;1-2/h3-12,15-16,20-21,24,26,31-32H,13-14,17H2,1-2H3;1H/t21-,24-,26-,27+,28+;/m1./s1
InChIKeyVOILEHMUPHNPGZ-YKAKPORASA-N
XLogP3.57
TPSA98.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S,5S,6R)-4-[[cyclopropyl(methyl)amino]methyl]-12-methoxy-5,6-diphenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;formonitrile with MolForge

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Related Compounds

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
(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-4-(diethylaminomethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
CID 129138828
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
6-(4-bromophenyl)-4-[[2-fluoroethyl(methyl)amino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
CID 129139457
4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 129138561
4-[(2S,3R,4S,5S)-2,3-dihydroxy-12-methoxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 146426751
(2S,3R,4R,5S,6R)-6-(4-bromophenyl)-2,3-dihydroxy-12-methoxy-N-methyl-N-(oxetan-3-yl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide;(2S,3R,4S,5S,6R)-6-(4-bromophenyl)-12-methoxy-4-[[methyl(oxetan-3-yl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;bis(4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[methyl(oxetan-3-yl)amino]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile)
CID 159391784
4-[(2S,3R,6R)-2,3-dihydroxy-12-methoxy-4-(methylaminomethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 129180038
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
(2S,3R,4S,6R)-6-(4-bromophenyl)-12-methoxy-5-phenyl-4-(pyrrolidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
CID 129180089
[(2R,3S,4R,5R,6S)-6-(4-cyanophenyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-4-yl]methyl-(2-methoxyethyl)carbamic acid
CID 129138449
4-[(2S,3R,4S,5S,6R)-4-[(benzylamino)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 129139323

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-4-[[cyclopropyl(methyl)amino]methyl]-12-methoxy-5,6-diphenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;formonitrile?
The IUPAC name of (2S,3R,4S,5S,6R)-4-[[cyclopropyl(methyl)amino]methyl]-12-methoxy-5,6-diphenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;formonitrile (CID 161354348) is (2S,3R,4S,5S,6R)-4-[[cyclopropyl(methyl)amino]methyl]-12-methoxy-5,6-diphenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;formonitrile.
What is the SMILES notation for (2S,3R,4S,5S,6R)-4-[[cyclopropyl(methyl)amino]methyl]-12-methoxy-5,6-diphenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;formonitrile?
The canonical SMILES for (2S,3R,4S,5S,6R)-4-[[cyclopropyl(methyl)amino]methyl]-12-methoxy-5,6-diphenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;formonitrile is C#N.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)C3CC3)[C@@H](c3ccccc3)[C@]1(c1ccccc1)O2.
What is the InChIKey of (2S,3R,4S,5S,6R)-4-[[cyclopropyl(methyl)amino]methyl]-12-methoxy-5,6-diphenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;formonitrile?
The InChIKey is VOILEHMUPHNPGZ-YKAKPORASA-N. The full InChI is InChI=1S/C28H30N2O4.CHN/c1-30(20-13-14-20)17-21-24(18-9-5-3-6-10-18)28(19-11-7-4-8-12-19)27(32,26(21)31)25-22(33-2)15-29-16-23(25)34-28;1-2/h3-12,15-16,20-21,24,26,31-32H,13-14,17H2,1-2H3;1H/t21-,24-,26-,27+,28+;/m1./s1.
What are the key properties of (2S,3R,4S,5S,6R)-4-[[cyclopropyl(methyl)amino]methyl]-12-methoxy-5,6-diphenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;formonitrile?
(2S,3R,4S,5S,6R)-4-[[cyclopropyl(methyl)amino]methyl]-12-methoxy-5,6-diphenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;formonitrile has a molecular weight of 485.58 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-4-[[cyclopropyl(methyl)amino]methyl]-12-methoxy-5,6-diphenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;formonitrile is sourced from PubChem (CID 161354348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).