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

C30H31N3O4 — CID 129138483

IUPAC4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(piperidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN3CCCCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C30H31N3O4/c1-36-24-17-32-18-25-27(24)29(35)28(34)23(19-33-14-6-3-7-15-33)26(21-8-4-2-5-9-21)30(29,37-25)22-12-10-20(16-31)11-13-22/h2,4-5,8-13,17-18,23,26,28,34-35H,3,6-7,14-15,19H2,1H3/t23-,26-,28-,29+,30+/m1/s1
InChIKeyPTXSNFPTDGNQJB-KVFFBJIQSA-N
MW497.60 g/mol
LogP3.70
Rot. Bonds5

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

4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(piperidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (PubChem CID 129138483) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(piperidin-1-ylmethyl)-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)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(piperidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
PubChem CID129138483
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(piperidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN3CCCCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C30H31N3O4/c1-36-24-17-32-18-25-27(24)29(35)28(34)23(19-33-14-6-3-7-15-33)26(21-8-4-2-5-9-21)30(29,37-25)22-12-10-20(16-31)11-13-22/h2,4-5,8-13,17-18,23,26,28,34-35H,3,6-7,14-15,19H2,1H3/t23-,26-,28-,29+,30+/m1/s1
InChIKeyPTXSNFPTDGNQJB-KVFFBJIQSA-N
XLogP3.70
TPSA98.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(piperidin-1-ylmethyl)-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)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(piperidin-1-ylmethyl)-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)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(piperidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 129138483) is 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(piperidin-1-ylmethyl)-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)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(piperidin-1-ylmethyl)-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)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(piperidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN3CCCCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.
What is the InChIKey of 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(piperidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The InChIKey is PTXSNFPTDGNQJB-KVFFBJIQSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-36-24-17-32-18-25-27(24)29(35)28(34)23(19-33-14-6-3-7-15-33)26(21-8-4-2-5-9-21)30(29,37-25)22-12-10-20(16-31)11-13-22/h2,4-5,8-13,17-18,23,26,28,34-35H,3,6-7,14-15,19H2,1H3/t23-,26-,28-,29+,30+/m1/s1.
What are the key properties of 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(piperidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(piperidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile has a molecular weight of 497.60 g/mol, XLogP of 3.70, 5 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)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(piperidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is sourced from PubChem (CID 129138483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).