(1S,9R,16R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-18-ol

C20H26N2O2 — CID 101287781

IUPAC(1S,9R,16R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-18-ol
SMILESCOc1cccc2c1N[C@@]13CC[C@]4(CCCN5CC[C@]21[C@@H]54)CC3O
InChIInChI=1S/C20H26N2O2/c1-24-14-5-2-4-13-16(14)21-20-8-7-18(12-15(20)23)6-3-10-22-11-9-19(13,20)17(18)22/h2,4-5,15,17,21,23H,3,6-12H2,1H3/t15?,17-,18+,19+,20+/m0/s1
InChIKeyBOBSOTRVHIVYGH-TYWFAVLNSA-N
MW326.44 g/mol
LogP2.51
Rot. Bonds1

About (1S,9R,16R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-18-ol

(1S,9R,16R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-18-ol (PubChem CID 101287781) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (1S,9R,16R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-18-ol.

Molecular Properties

Compound Name(1S,9R,16R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-18-ol
PubChem CID101287781
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name(1S,9R,16R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-18-ol
SMILESCOc1cccc2c1N[C@@]13CC[C@]4(CCCN5CC[C@]21[C@@H]54)CC3O
InChIInChI=1S/C20H26N2O2/c1-24-14-5-2-4-13-16(14)21-20-8-7-18(12-15(20)23)6-3-10-22-11-9-19(13,20)17(18)22/h2,4-5,15,17,21,23H,3,6-12H2,1H3/t15?,17-,18+,19+,20+/m0/s1
InChIKeyBOBSOTRVHIVYGH-TYWFAVLNSA-N
XLogP2.51
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,9R,16R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-18-ol with MolForge

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Related Compounds

methyl (1S,9R,16R,18S,21S)-18-hydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate
CID 162937691
methyl (1R,9S,16R,18S,21R)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 162941339
18-(1-methoxyethenyl)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene
CID 163098338
(1R,9R,16R,18S,21S)-18-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene
CID 101140179
1-[(22S)-4-methoxy-2,12-diazahexacyclo[14.3.2.19,12.01,9.03,8.016,22]docosa-3(8),4,6-trien-2-yl]ethanone
CID 162820734
1-(4-methoxy-2,12-diazahexacyclo[14.3.2.19,12.01,9.03,8.016,22]docosa-3(8),4,6-trien-2-yl)ethanone
CID 162820732
(1R,4S,12R,13S,16R,17S,18S)-7-methoxy-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6(11),7,9-triene-17,18-diol
CID 132576285
(1R,4R,12R,13S,16R,18S)-18-hydroxy-7-methoxy-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6(11),7,9-trien-17-one
CID 122204052
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
methyl (1R,9R,16R,18R,20R,21R)-20-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 137325361
dimethyl (1R,9R,16R,18S,21S)-4,5-dimethoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate
CID 162993664
dimethyl 18-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2,18-dicarboxylate
CID 75010320

Frequently Asked Questions

What is the IUPAC name of (1S,9R,16R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-18-ol?
The IUPAC name of (1S,9R,16R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-18-ol (CID 101287781) is (1S,9R,16R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-18-ol.
What is the SMILES notation for (1S,9R,16R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-18-ol?
The canonical SMILES for (1S,9R,16R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-18-ol is COc1cccc2c1N[C@@]13CC[C@]4(CCCN5CC[C@]21[C@@H]54)CC3O.
What is the InChIKey of (1S,9R,16R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-18-ol?
The InChIKey is BOBSOTRVHIVYGH-TYWFAVLNSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-24-14-5-2-4-13-16(14)21-20-8-7-18(12-15(20)23)6-3-10-22-11-9-19(13,20)17(18)22/h2,4-5,15,17,21,23H,3,6-12H2,1H3/t15?,17-,18+,19+,20+/m0/s1.
What are the key properties of (1S,9R,16R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-18-ol?
(1S,9R,16R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-18-ol has a molecular weight of 326.44 g/mol, XLogP of 2.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,16R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-18-ol is sourced from PubChem (CID 101287781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).