(1R,2S,6R)-9-methoxy-4-phenyl-4,13-diazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-7(12),8,10,16,18,20-hexaene-3,5-dione

C26H22N2O3 — CID 139148235

IUPAC(1R,2S,6R)-9-methoxy-4-phenyl-4,13-diazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-7(12),8,10,16,18,20-hexaene-3,5-dione
SMILESCOc1ccc2c(c1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@@H]1c3ccccc3CCN21
InChIInChI=1S/C26H22N2O3/c1-31-18-11-12-21-20(15-18)22-23(24-19-10-6-5-7-16(19)13-14-27(21)24)26(30)28(25(22)29)17-8-3-2-4-9-17/h2-12,15,22-24H,13-14H2,1H3/t22-,23-,24-/m0/s1
InChIKeyLQCWXHUXISMOJG-HJOGWXRNSA-N
MW410.47 g/mol
LogP4.09
Rot. Bonds2

About (1R,2S,6R)-9-methoxy-4-phenyl-4,13-diazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-7(12),8,10,16,18,20-hexaene-3,5-dione

(1R,2S,6R)-9-methoxy-4-phenyl-4,13-diazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-7(12),8,10,16,18,20-hexaene-3,5-dione (PubChem CID 139148235) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is (1R,2S,6R)-9-methoxy-4-phenyl-4,13-diazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-7(12),8,10,16,18,20-hexaene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R)-9-methoxy-4-phenyl-4,13-diazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-7(12),8,10,16,18,20-hexaene-3,5-dione
PubChem CID139148235
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name(1R,2S,6R)-9-methoxy-4-phenyl-4,13-diazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-7(12),8,10,16,18,20-hexaene-3,5-dione
SMILESCOc1ccc2c(c1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@@H]1c3ccccc3CCN21
InChIInChI=1S/C26H22N2O3/c1-31-18-11-12-21-20(15-18)22-23(24-19-10-6-5-7-16(19)13-14-27(21)24)26(30)28(25(22)29)17-8-3-2-4-9-17/h2-12,15,22-24H,13-14H2,1H3/t22-,23-,24-/m0/s1
InChIKeyLQCWXHUXISMOJG-HJOGWXRNSA-N
XLogP4.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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CID 5234641
(15S,19R)-17-[4-(4-methoxyphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1218205
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1-methoxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
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(2R,6S,7S,9R,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 124719118
6-methoxy-2-phenyl-3,4-dihydroisoquinolin-1-one
CID 11043266
17-(4-methoxyphenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R)-9-methoxy-4-phenyl-4,13-diazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-7(12),8,10,16,18,20-hexaene-3,5-dione?
The IUPAC name of (1R,2S,6R)-9-methoxy-4-phenyl-4,13-diazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-7(12),8,10,16,18,20-hexaene-3,5-dione (CID 139148235) is (1R,2S,6R)-9-methoxy-4-phenyl-4,13-diazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-7(12),8,10,16,18,20-hexaene-3,5-dione.
What is the SMILES notation for (1R,2S,6R)-9-methoxy-4-phenyl-4,13-diazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-7(12),8,10,16,18,20-hexaene-3,5-dione?
The canonical SMILES for (1R,2S,6R)-9-methoxy-4-phenyl-4,13-diazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-7(12),8,10,16,18,20-hexaene-3,5-dione is COc1ccc2c(c1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@@H]1c3ccccc3CCN21.
What is the InChIKey of (1R,2S,6R)-9-methoxy-4-phenyl-4,13-diazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-7(12),8,10,16,18,20-hexaene-3,5-dione?
The InChIKey is LQCWXHUXISMOJG-HJOGWXRNSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-31-18-11-12-21-20(15-18)22-23(24-19-10-6-5-7-16(19)13-14-27(21)24)26(30)28(25(22)29)17-8-3-2-4-9-17/h2-12,15,22-24H,13-14H2,1H3/t22-,23-,24-/m0/s1.
What are the key properties of (1R,2S,6R)-9-methoxy-4-phenyl-4,13-diazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-7(12),8,10,16,18,20-hexaene-3,5-dione?
(1R,2S,6R)-9-methoxy-4-phenyl-4,13-diazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-7(12),8,10,16,18,20-hexaene-3,5-dione has a molecular weight of 410.47 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R)-9-methoxy-4-phenyl-4,13-diazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-7(12),8,10,16,18,20-hexaene-3,5-dione is sourced from PubChem (CID 139148235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).