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

C27H27N3O5 — CID 163903592

IUPAC4-[(2S,3R)-2,3-dihydroxy-4-[(2-hydroxyethylamino)methyl]-12-methoxy-5-phenyl-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(CNCCO)C(c3ccccc3)C1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C27H27N3O5/c1-34-21-15-30-16-22-24(21)26(33)25(32)20(14-29-11-12-31)23(18-5-3-2-4-6-18)27(26,35-22)19-9-7-17(13-28)8-10-19/h2-10,15-16,20,23,25,29,31-33H,11-12,14H2,1H3/t20?,23?,25-,26+,27?/m1/s1
InChIKeyQLZBLHMWXZGHTC-ACPFFUGHSA-N
MW473.53 g/mol
LogP1.79
Rot. Bonds7

About 4-[(2S,3R)-2,3-dihydroxy-4-[(2-hydroxyethylamino)methyl]-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)-2,3-dihydroxy-4-[(2-hydroxyethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (PubChem CID 163903592) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-[(2S,3R)-2,3-dihydroxy-4-[(2-hydroxyethylamino)methyl]-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)-2,3-dihydroxy-4-[(2-hydroxyethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
PubChem CID163903592
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name4-[(2S,3R)-2,3-dihydroxy-4-[(2-hydroxyethylamino)methyl]-12-methoxy-5-phenyl-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(CNCCO)C(c3ccccc3)C1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C27H27N3O5/c1-34-21-15-30-16-22-24(21)26(33)25(32)20(14-29-11-12-31)23(18-5-3-2-4-6-18)27(26,35-22)19-9-7-17(13-28)8-10-19/h2-10,15-16,20,23,25,29,31-33H,11-12,14H2,1H3/t20?,23?,25-,26+,27?/m1/s1
InChIKeyQLZBLHMWXZGHTC-ACPFFUGHSA-N
XLogP1.79
TPSA127.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-2,3-dihydroxy-4-[(2-hydroxyethylamino)methyl]-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)-2,3-dihydroxy-4-[(2-hydroxyethylamino)methyl]-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 163903592) is 4-[(2S,3R)-2,3-dihydroxy-4-[(2-hydroxyethylamino)methyl]-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)-2,3-dihydroxy-4-[(2-hydroxyethylamino)methyl]-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)-2,3-dihydroxy-4-[(2-hydroxyethylamino)methyl]-12-methoxy-5-phenyl-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(CNCCO)C(c3ccccc3)C1(c1ccc(C#N)cc1)O2.
What is the InChIKey of 4-[(2S,3R)-2,3-dihydroxy-4-[(2-hydroxyethylamino)methyl]-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 QLZBLHMWXZGHTC-ACPFFUGHSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-34-21-15-30-16-22-24(21)26(33)25(32)20(14-29-11-12-31)23(18-5-3-2-4-6-18)27(26,35-22)19-9-7-17(13-28)8-10-19/h2-10,15-16,20,23,25,29,31-33H,11-12,14H2,1H3/t20?,23?,25-,26+,27?/m1/s1.
What are the key properties of 4-[(2S,3R)-2,3-dihydroxy-4-[(2-hydroxyethylamino)methyl]-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)-2,3-dihydroxy-4-[(2-hydroxyethylamino)methyl]-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 473.53 g/mol, XLogP of 1.79, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-2,3-dihydroxy-4-[(2-hydroxyethylamino)methyl]-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 163903592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).