(2R,11R,12R,13R)-5-methoxy-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione

C28H26N2O4 — CID 42601173

IUPAC(2R,11R,12R,13R)-5-methoxy-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione
SMILESCOc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccc(C)cc3C(=O)N12
InChIInChI=1S/C28H26N2O4/c1-16-9-11-22-19(13-16)26(31)30-25-20-14-18(33-3)10-12-23(20)34-15-21(25)24(17-7-5-4-6-8-17)28(30,2)27(32)29-22/h4-14,21,24-25H,15H2,1-3H3,(H,29,32)/t21-,24+,25+,28-/m1/s1
InChIKeyQOMQBRHGTWUFBO-PUWQJRQGSA-N
MW454.53 g/mol
LogP4.70
Rot. Bonds2

About (2R,11R,12R,13R)-5-methoxy-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione

(2R,11R,12R,13R)-5-methoxy-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione (PubChem CID 42601173) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is (2R,11R,12R,13R)-5-methoxy-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione.

Molecular Properties

Compound Name(2R,11R,12R,13R)-5-methoxy-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione
PubChem CID42601173
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name(2R,11R,12R,13R)-5-methoxy-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione
SMILESCOc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccc(C)cc3C(=O)N12
InChIInChI=1S/C28H26N2O4/c1-16-9-11-22-19(13-16)26(31)30-25-20-14-18(33-3)10-12-23(20)34-15-21(25)24(17-7-5-4-6-8-17)28(30,2)27(32)29-22/h4-14,21,24-25H,15H2,1-3H3,(H,29,32)/t21-,24+,25+,28-/m1/s1
InChIKeyQOMQBRHGTWUFBO-PUWQJRQGSA-N
XLogP4.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,11R,12R,13R)-5-methoxy-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,11R,12R,13R)-5-methoxy-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione?
The IUPAC name of (2R,11R,12R,13R)-5-methoxy-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione (CID 42601173) is (2R,11R,12R,13R)-5-methoxy-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione.
What is the SMILES notation for (2R,11R,12R,13R)-5-methoxy-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione?
The canonical SMILES for (2R,11R,12R,13R)-5-methoxy-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione is COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccc(C)cc3C(=O)N12.
What is the InChIKey of (2R,11R,12R,13R)-5-methoxy-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione?
The InChIKey is QOMQBRHGTWUFBO-PUWQJRQGSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-16-9-11-22-19(13-16)26(31)30-25-20-14-18(33-3)10-12-23(20)34-15-21(25)24(17-7-5-4-6-8-17)28(30,2)27(32)29-22/h4-14,21,24-25H,15H2,1-3H3,(H,29,32)/t21-,24+,25+,28-/m1/s1.
What are the key properties of (2R,11R,12R,13R)-5-methoxy-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione?
(2R,11R,12R,13R)-5-methoxy-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione has a molecular weight of 454.53 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11R,12R,13R)-5-methoxy-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione is sourced from PubChem (CID 42601173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).