4-[3-[3-(dimethylamino)-1-hydroxy-2-methylpropyl]-3-hydroxy-4,6-dimethoxy-2-phenylfuro[3,2-c]pyridin-2-yl]benzonitrile

C28H31N3O5 — CID 167495499

IUPAC4-[3-[3-(dimethylamino)-1-hydroxy-2-methylpropyl]-3-hydroxy-4,6-dimethoxy-2-phenylfuro[3,2-c]pyridin-2-yl]benzonitrile
SMILESCOc1cc2c(c(OC)n1)C(O)(C(O)C(C)CN(C)C)C(c1ccccc1)(c1ccc(C#N)cc1)O2
InChIInChI=1S/C28H31N3O5/c1-18(17-31(2)3)25(32)27(33)24-22(15-23(34-4)30-26(24)35-5)36-28(27,20-9-7-6-8-10-20)21-13-11-19(16-29)12-14-21/h6-15,18,25,32-33H,17H2,1-5H3
InChIKeyFUYKWURAVRVONJ-UHFFFAOYSA-N
MW489.57 g/mol
LogP3.05
Rot. Bonds8

About 4-[3-[3-(dimethylamino)-1-hydroxy-2-methylpropyl]-3-hydroxy-4,6-dimethoxy-2-phenylfuro[3,2-c]pyridin-2-yl]benzonitrile

4-[3-[3-(dimethylamino)-1-hydroxy-2-methylpropyl]-3-hydroxy-4,6-dimethoxy-2-phenylfuro[3,2-c]pyridin-2-yl]benzonitrile (PubChem CID 167495499) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is 4-[3-[3-(dimethylamino)-1-hydroxy-2-methylpropyl]-3-hydroxy-4,6-dimethoxy-2-phenylfuro[3,2-c]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[3-(dimethylamino)-1-hydroxy-2-methylpropyl]-3-hydroxy-4,6-dimethoxy-2-phenylfuro[3,2-c]pyridin-2-yl]benzonitrile
PubChem CID167495499
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name4-[3-[3-(dimethylamino)-1-hydroxy-2-methylpropyl]-3-hydroxy-4,6-dimethoxy-2-phenylfuro[3,2-c]pyridin-2-yl]benzonitrile
SMILESCOc1cc2c(c(OC)n1)C(O)(C(O)C(C)CN(C)C)C(c1ccccc1)(c1ccc(C#N)cc1)O2
InChIInChI=1S/C28H31N3O5/c1-18(17-31(2)3)25(32)27(33)24-22(15-23(34-4)30-26(24)35-5)36-28(27,20-9-7-6-8-10-20)21-13-11-19(16-29)12-14-21/h6-15,18,25,32-33H,17H2,1-5H3
InChIKeyFUYKWURAVRVONJ-UHFFFAOYSA-N
XLogP3.05
TPSA108.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 129138801
4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 163272749
4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-10,12-dimethoxy-4-[(methoxyamino)methyl]-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 163272662
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
(2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-N,10,12-trimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxamide
CID 176713582
4-[(2S,3R,4S,5S,6R)-4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-hydroxy-10,12-dimethoxy-3-(methoxyamino)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 163272680
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
(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-10,12-dimethoxy-6-(4-nitrophenyl)-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol
CID 163272659
(2R,4S,5S,6R)-6-(4-bromophenyl)-4-[(dimethylamino)methyl]-2-hydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-3-one
CID 175924689
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
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
(2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(2,2-difluoroethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile
CID 129138743

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(dimethylamino)-1-hydroxy-2-methylpropyl]-3-hydroxy-4,6-dimethoxy-2-phenylfuro[3,2-c]pyridin-2-yl]benzonitrile?
The IUPAC name of 4-[3-[3-(dimethylamino)-1-hydroxy-2-methylpropyl]-3-hydroxy-4,6-dimethoxy-2-phenylfuro[3,2-c]pyridin-2-yl]benzonitrile (CID 167495499) is 4-[3-[3-(dimethylamino)-1-hydroxy-2-methylpropyl]-3-hydroxy-4,6-dimethoxy-2-phenylfuro[3,2-c]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-[3-(dimethylamino)-1-hydroxy-2-methylpropyl]-3-hydroxy-4,6-dimethoxy-2-phenylfuro[3,2-c]pyridin-2-yl]benzonitrile?
The canonical SMILES for 4-[3-[3-(dimethylamino)-1-hydroxy-2-methylpropyl]-3-hydroxy-4,6-dimethoxy-2-phenylfuro[3,2-c]pyridin-2-yl]benzonitrile is COc1cc2c(c(OC)n1)C(O)(C(O)C(C)CN(C)C)C(c1ccccc1)(c1ccc(C#N)cc1)O2.
What is the InChIKey of 4-[3-[3-(dimethylamino)-1-hydroxy-2-methylpropyl]-3-hydroxy-4,6-dimethoxy-2-phenylfuro[3,2-c]pyridin-2-yl]benzonitrile?
The InChIKey is FUYKWURAVRVONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-18(17-31(2)3)25(32)27(33)24-22(15-23(34-4)30-26(24)35-5)36-28(27,20-9-7-6-8-10-20)21-13-11-19(16-29)12-14-21/h6-15,18,25,32-33H,17H2,1-5H3.
What are the key properties of 4-[3-[3-(dimethylamino)-1-hydroxy-2-methylpropyl]-3-hydroxy-4,6-dimethoxy-2-phenylfuro[3,2-c]pyridin-2-yl]benzonitrile?
4-[3-[3-(dimethylamino)-1-hydroxy-2-methylpropyl]-3-hydroxy-4,6-dimethoxy-2-phenylfuro[3,2-c]pyridin-2-yl]benzonitrile has a molecular weight of 489.57 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(dimethylamino)-1-hydroxy-2-methylpropyl]-3-hydroxy-4,6-dimethoxy-2-phenylfuro[3,2-c]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 167495499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).