2-[(1R,9R,12R,19R)-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]ethanol

C20H28N2O2 — CID 22212451

IUPAC2-[(1R,9R,12R,19R)-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]ethanol
SMILESCOc1cccc2c1N[C@@H]1CC[C@@]3(CCO)CCCN4CC[C@@]21[C@H]43
InChIInChI=1S/C20H28N2O2/c1-24-15-5-2-4-14-17(15)21-16-6-8-19(10-13-23)7-3-11-22-12-9-20(14,16)18(19)22/h2,4-5,16,18,21,23H,3,6-13H2,1H3/t16-,18-,19-,20-/m1/s1
InChIKeyNMVNNOFUSONDGH-VBSBHUPXSA-N
MW328.46 g/mol
LogP2.76
Rot. Bonds3

About 2-[(1R,9R,12R,19R)-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]ethanol

2-[(1R,9R,12R,19R)-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]ethanol (PubChem CID 22212451) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-[(1R,9R,12R,19R)-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]ethanol.

Molecular Properties

Compound Name2-[(1R,9R,12R,19R)-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]ethanol
PubChem CID22212451
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name2-[(1R,9R,12R,19R)-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]ethanol
SMILESCOc1cccc2c1N[C@@H]1CC[C@@]3(CCO)CCCN4CC[C@@]21[C@H]43
InChIInChI=1S/C20H28N2O2/c1-24-15-5-2-4-14-17(15)21-16-6-8-19(10-13-23)7-3-11-22-12-9-20(14,16)18(19)22/h2,4-5,16,18,21,23H,3,6-13H2,1H3/t16-,18-,19-,20-/m1/s1
InChIKeyNMVNNOFUSONDGH-VBSBHUPXSA-N
XLogP2.76
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1R,9R,12R,19R)-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,9R,12R,19R)-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]ethanol?
The IUPAC name of 2-[(1R,9R,12R,19R)-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]ethanol (CID 22212451) is 2-[(1R,9R,12R,19R)-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]ethanol.
What is the SMILES notation for 2-[(1R,9R,12R,19R)-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]ethanol?
The canonical SMILES for 2-[(1R,9R,12R,19R)-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]ethanol is COc1cccc2c1N[C@@H]1CC[C@@]3(CCO)CCCN4CC[C@@]21[C@H]43.
What is the InChIKey of 2-[(1R,9R,12R,19R)-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]ethanol?
The InChIKey is NMVNNOFUSONDGH-VBSBHUPXSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-24-15-5-2-4-14-17(15)21-16-6-8-19(10-13-23)7-3-11-22-12-9-20(14,16)18(19)22/h2,4-5,16,18,21,23H,3,6-13H2,1H3/t16-,18-,19-,20-/m1/s1.
What are the key properties of 2-[(1R,9R,12R,19R)-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]ethanol?
2-[(1R,9R,12R,19R)-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]ethanol has a molecular weight of 328.46 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,9R,12R,19R)-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]ethanol is sourced from PubChem (CID 22212451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).