(2S,13S)-5,6-dimethoxy-13-methyl-11,14,22-triazapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),3,5,7,16,18,20-heptaene-12,15-dione

C22H21N3O4 — CID 101130263

IUPAC(2S,13S)-5,6-dimethoxy-13-methyl-11,14,22-triazapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),3,5,7,16,18,20-heptaene-12,15-dione
SMILESCOc1cc2c(cc1OC)[C@H]1c3nc4ccccc4c(=O)n3[C@@H](C)C(=O)N1CC2
InChIInChI=1S/C22H21N3O4/c1-12-21(26)24-9-8-13-10-17(28-2)18(29-3)11-15(13)19(24)20-23-16-7-5-4-6-14(16)22(27)25(12)20/h4-7,10-12,19H,8-9H2,1-3H3/t12-,19-/m0/s1
InChIKeyZPANCODEGFIGBY-BUXKBTBVSA-N
MW391.43 g/mol
LogP2.46
Rot. Bonds2

About (2S,13S)-5,6-dimethoxy-13-methyl-11,14,22-triazapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),3,5,7,16,18,20-heptaene-12,15-dione

(2S,13S)-5,6-dimethoxy-13-methyl-11,14,22-triazapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),3,5,7,16,18,20-heptaene-12,15-dione (PubChem CID 101130263) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (2S,13S)-5,6-dimethoxy-13-methyl-11,14,22-triazapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),3,5,7,16,18,20-heptaene-12,15-dione.

Molecular Properties

Compound Name(2S,13S)-5,6-dimethoxy-13-methyl-11,14,22-triazapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),3,5,7,16,18,20-heptaene-12,15-dione
PubChem CID101130263
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name(2S,13S)-5,6-dimethoxy-13-methyl-11,14,22-triazapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),3,5,7,16,18,20-heptaene-12,15-dione
SMILESCOc1cc2c(cc1OC)[C@H]1c3nc4ccccc4c(=O)n3[C@@H](C)C(=O)N1CC2
InChIInChI=1S/C22H21N3O4/c1-12-21(26)24-9-8-13-10-17(28-2)18(29-3)11-15(13)19(24)20-23-16-7-5-4-6-14(16)22(27)25(12)20/h4-7,10-12,19H,8-9H2,1-3H3/t12-,19-/m0/s1
InChIKeyZPANCODEGFIGBY-BUXKBTBVSA-N
XLogP2.46
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,13S)-5,6-dimethoxy-13-methyl-11,14,22-triazapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),3,5,7,16,18,20-heptaene-12,15-dione with MolForge

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Related Compounds

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CID 122227728
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CID 124719266
(3R)-3-[(1R)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 6555788
(3S)-3-[(1S)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 1378530
(13aR)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 821470
11,12-dimethoxy-5-methyl-9,13b-dihydro-8H-isoquinolino[2,1-c]quinazolin-6-one
CID 155805893
(3R)-3-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 1378154
(3aS,7aR)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 41173467
(3R)-3-[(1R)-1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 6555771
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-methylsulfonylmethanone
CID 7045475
6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11022872
6-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione
CID 3845070

Frequently Asked Questions

What is the IUPAC name of (2S,13S)-5,6-dimethoxy-13-methyl-11,14,22-triazapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),3,5,7,16,18,20-heptaene-12,15-dione?
The IUPAC name of (2S,13S)-5,6-dimethoxy-13-methyl-11,14,22-triazapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),3,5,7,16,18,20-heptaene-12,15-dione (CID 101130263) is (2S,13S)-5,6-dimethoxy-13-methyl-11,14,22-triazapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),3,5,7,16,18,20-heptaene-12,15-dione.
What is the SMILES notation for (2S,13S)-5,6-dimethoxy-13-methyl-11,14,22-triazapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),3,5,7,16,18,20-heptaene-12,15-dione?
The canonical SMILES for (2S,13S)-5,6-dimethoxy-13-methyl-11,14,22-triazapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),3,5,7,16,18,20-heptaene-12,15-dione is COc1cc2c(cc1OC)[C@H]1c3nc4ccccc4c(=O)n3[C@@H](C)C(=O)N1CC2.
What is the InChIKey of (2S,13S)-5,6-dimethoxy-13-methyl-11,14,22-triazapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),3,5,7,16,18,20-heptaene-12,15-dione?
The InChIKey is ZPANCODEGFIGBY-BUXKBTBVSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-12-21(26)24-9-8-13-10-17(28-2)18(29-3)11-15(13)19(24)20-23-16-7-5-4-6-14(16)22(27)25(12)20/h4-7,10-12,19H,8-9H2,1-3H3/t12-,19-/m0/s1.
What are the key properties of (2S,13S)-5,6-dimethoxy-13-methyl-11,14,22-triazapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),3,5,7,16,18,20-heptaene-12,15-dione?
(2S,13S)-5,6-dimethoxy-13-methyl-11,14,22-triazapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),3,5,7,16,18,20-heptaene-12,15-dione has a molecular weight of 391.43 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,13S)-5,6-dimethoxy-13-methyl-11,14,22-triazapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),3,5,7,16,18,20-heptaene-12,15-dione is sourced from PubChem (CID 101130263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).