(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

C21H26N2O3 — CID 132576285

IUPAC(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
SMILESCOc1cccc2c1N[C@]13CC[C@]45CCCN6C[C@H]([C@H](O)[C@]1(O)C4)[C@]23[C@@H]65
InChIInChI=1S/C21H26N2O3/c1-26-14-5-2-4-12-15(14)22-20-8-7-18-6-3-9-23-10-13(21(12,20)17(18)23)16(24)19(20,25)11-18/h2,4-5,13,16-17,22,24-25H,3,6-11H2,1H3/t13-,16+,17+,18-,19-,20-,21+/m1/s1
InChIKeyKEUKLLAPBHPCMX-FJWHAJLZSA-N
MW354.45 g/mol
LogP1.48
Rot. Bonds1

About (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

(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 (PubChem CID 132576285) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID132576285
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(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
SMILESCOc1cccc2c1N[C@]13CC[C@]45CCCN6C[C@H]([C@H](O)[C@]1(O)C4)[C@]23[C@@H]65
InChIInChI=1S/C21H26N2O3/c1-26-14-5-2-4-12-15(14)22-20-8-7-18-6-3-9-23-10-13(21(12,20)17(18)23)16(24)19(20,25)11-18/h2,4-5,13,16-17,22,24-25H,3,6-11H2,1H3/t13-,16+,17+,18-,19-,20-,21+/m1/s1
InChIKeyKEUKLLAPBHPCMX-FJWHAJLZSA-N
XLogP1.48
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(1R,4S,15R,16S,19R,20S,21S)-8,10-dioxa-5,17-diazaoctacyclo[15.5.3.01,16.04,15.04,21.06,14.07,11.015,19]pentacosa-6(14),7(11),12-triene-20,21-diol
CID 132576286
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
(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
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
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
methyl (12S,13R,16S,18R)-18-hydroxy-17-oxo-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-triene-5-carboxylate
CID 51055153
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
4-(azepan-1-yl)-8-methoxy-3,4-dihydro-2H-chromen-3-ol
CID 82188688
7-(2,3-dimethoxyphenyl)bicyclo[4.1.0]heptan-7-ol
CID 79331887
1-[3-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]cyclohexan-1-amine
CID 117469482
1-(2-fluoro-3-methoxyphenyl)cyclopropan-1-ol
CID 83808255

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc2c1N[C@]13CC[C@]45CCCN6C[C@H]([C@H](O)[C@]1(O)C4)[C@]23[C@@H]65.
What is the InChIKey of (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?
The InChIKey is KEUKLLAPBHPCMX-FJWHAJLZSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-26-14-5-2-4-12-15(14)22-20-8-7-18-6-3-9-23-10-13(21(12,20)17(18)23)16(24)19(20,25)11-18/h2,4-5,13,16-17,22,24-25H,3,6-11H2,1H3/t13-,16+,17+,18-,19-,20-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 354.45 g/mol, XLogP of 1.48, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 132576285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).