(1R,9R,10R)-5-(hydroxymethyl)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

C18H25NO2 — CID 44626540

IUPAC(1R,9R,10R)-5-(hydroxymethyl)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(CO)c(O)cc13
InChIInChI=1S/C18H25NO2/c1-19-7-6-18-5-3-2-4-14(18)16(19)9-12-8-13(11-20)17(21)10-15(12)18/h8,10,14,16,20-21H,2-7,9,11H2,1H3/t14-,16+,18+/m0/s1
InChIKeyBPBSRBFSNMZXSP-YXJHDRRASA-N
MW287.40 g/mol
LogP2.57
Rot. Bonds1

About (1R,9R,10R)-5-(hydroxymethyl)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

(1R,9R,10R)-5-(hydroxymethyl)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (PubChem CID 44626540) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (1R,9R,10R)-5-(hydroxymethyl)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol.

Molecular Properties

Compound Name(1R,9R,10R)-5-(hydroxymethyl)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
PubChem CID44626540
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(1R,9R,10R)-5-(hydroxymethyl)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(CO)c(O)cc13
InChIInChI=1S/C18H25NO2/c1-19-7-6-18-5-3-2-4-14(18)16(19)9-12-8-13(11-20)17(21)10-15(12)18/h8,10,14,16,20-21H,2-7,9,11H2,1H3/t14-,16+,18+/m0/s1
InChIKeyBPBSRBFSNMZXSP-YXJHDRRASA-N
XLogP2.57
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,9R,10R)-5-(hydroxymethyl)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-5-(hydroxymethyl)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The IUPAC name of (1R,9R,10R)-5-(hydroxymethyl)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (CID 44626540) is (1R,9R,10R)-5-(hydroxymethyl)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol.
What is the SMILES notation for (1R,9R,10R)-5-(hydroxymethyl)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The canonical SMILES for (1R,9R,10R)-5-(hydroxymethyl)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(CO)c(O)cc13.
What is the InChIKey of (1R,9R,10R)-5-(hydroxymethyl)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The InChIKey is BPBSRBFSNMZXSP-YXJHDRRASA-N. The full InChI is InChI=1S/C18H25NO2/c1-19-7-6-18-5-3-2-4-14(18)16(19)9-12-8-13(11-20)17(21)10-15(12)18/h8,10,14,16,20-21H,2-7,9,11H2,1H3/t14-,16+,18+/m0/s1.
What are the key properties of (1R,9R,10R)-5-(hydroxymethyl)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
(1R,9R,10R)-5-(hydroxymethyl)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol has a molecular weight of 287.40 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-5-(hydroxymethyl)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is sourced from PubChem (CID 44626540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).