(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

C21H24N2O3 — CID 122204052

IUPAC(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
SMILESCOc1cccc2c1N[C@@]13CC[C@]45CCCN6C[C@H](C(=O)[C@]1(O)C4)[C@]23[C@@H]65
InChIInChI=1S/C21H24N2O3/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/h2,4-5,13,17,22,25H,3,6-11H2,1H3/t13-,17+,18-,19-,20+,21+/m1/s1
InChIKeyLPNXPYMZDWUSJO-WOINSVNBSA-N
MW352.43 g/mol
LogP1.69
Rot. Bonds1

About (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

(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 (PubChem CID 122204052) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122204052
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(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
SMILESCOc1cccc2c1N[C@@]13CC[C@]45CCCN6C[C@H](C(=O)[C@]1(O)C4)[C@]23[C@@H]65
InChIInChI=1S/C21H24N2O3/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/h2,4-5,13,17,22,25H,3,6-11H2,1H3/t13-,17+,18-,19-,20+,21+/m1/s1
InChIKeyLPNXPYMZDWUSJO-WOINSVNBSA-N
XLogP1.69
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
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 (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
(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
(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
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
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
1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-(piperazin-1-ylmethyl)piperidin-2-one
CID 56710713
7-methoxy-2'-methylspiro[1H-indole-3,4'-oxane]-2-one
CID 106702053
6-methoxy-4-oxo-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinoline-2-carboxylic acid
CID 69054465
(8bS)-8b-hydroxy-5-methoxy-1,2,3,3a-tetrahydrocyclopenta[a]inden-4-one
CID 102510357

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc2c1N[C@@]13CC[C@]45CCCN6C[C@H](C(=O)[C@]1(O)C4)[C@]23[C@@H]65.
What is the InChIKey of (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?
The InChIKey is LPNXPYMZDWUSJO-WOINSVNBSA-N. The full InChI is InChI=1S/C21H24N2O3/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/h2,4-5,13,17,22,25H,3,6-11H2,1H3/t13-,17+,18-,19-,20+,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 352.43 g/mol, XLogP of 1.69, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122204052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).