(9S)-9-(2-hydroxy-3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

C22H20N4O4 — CID 92727441

IUPAC(9S)-9-(2-hydroxy-3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCOc1cccc([C@@H]2Nc3ccccc3-n3cc4c(=O)n(C)c(=O)n(C)c4c32)c1O
InChIInChI=1S/C22H20N4O4/c1-24-18-13(21(28)25(2)22(24)29)11-26-15-9-5-4-8-14(15)23-17(19(18)26)12-7-6-10-16(30-3)20(12)27/h4-11,17,23,27H,1-3H3/t17-/m0/s1
InChIKeyKRSZODDYHJUSBN-KRWDZBQOSA-N
MW404.43 g/mol
LogP2.26
Rot. Bonds2

About (9S)-9-(2-hydroxy-3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

(9S)-9-(2-hydroxy-3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 92727441) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is (9S)-9-(2-hydroxy-3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name(9S)-9-(2-hydroxy-3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
PubChem CID92727441
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name(9S)-9-(2-hydroxy-3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCOc1cccc([C@@H]2Nc3ccccc3-n3cc4c(=O)n(C)c(=O)n(C)c4c32)c1O
InChIInChI=1S/C22H20N4O4/c1-24-18-13(21(28)25(2)22(24)29)11-26-15-9-5-4-8-14(15)23-17(19(18)26)12-7-6-10-16(30-3)20(12)27/h4-11,17,23,27H,1-3H3/t17-/m0/s1
InChIKeyKRSZODDYHJUSBN-KRWDZBQOSA-N
XLogP2.26
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (9S)-9-(2-hydroxy-3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione with MolForge

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Related Compounds

9-(3-ethoxy-2-hydroxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 46265710
12,14-dimethyl-9-(2,4,5-trimethoxyphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 23614104
(9R)-9-(2-ethoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92727458
12,14-dimethyl-9-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 46265681
(9R)-12,14-dimethyl-9-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92727425
(9S)-12,14-dimethyl-9-(4-propan-2-ylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92727455
(9R)-9-(5-tert-butyl-2-methyl-4-nitropyrazol-3-yl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92721109
9-(2,3-dihydroxyphenyl)-4,5,12,14-tetramethyl-8-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
CID 123945730
9-(4-hydroxy-3-methoxyphenyl)-12,14-dimethyl-17-(2-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 46265660
9-(2,4-dihydroxyphenyl)-12,14-dimethyl-17-phenyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 46265606
(9R)-9-(2,3-difluorophenyl)-17-(4-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
CID 92703343
13-(2-hydroxy-3-methoxyphenyl)-3,5-dimethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53022964

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(2-hydroxy-3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The IUPAC name of (9S)-9-(2-hydroxy-3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 92727441) is (9S)-9-(2-hydroxy-3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.
What is the SMILES notation for (9S)-9-(2-hydroxy-3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The canonical SMILES for (9S)-9-(2-hydroxy-3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is COc1cccc([C@@H]2Nc3ccccc3-n3cc4c(=O)n(C)c(=O)n(C)c4c32)c1O.
What is the InChIKey of (9S)-9-(2-hydroxy-3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The InChIKey is KRSZODDYHJUSBN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-24-18-13(21(28)25(2)22(24)29)11-26-15-9-5-4-8-14(15)23-17(19(18)26)12-7-6-10-16(30-3)20(12)27/h4-11,17,23,27H,1-3H3/t17-/m0/s1.
What are the key properties of (9S)-9-(2-hydroxy-3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
(9S)-9-(2-hydroxy-3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 404.43 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(2-hydroxy-3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 92727441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).