(5S)-5-[[4-(2-methoxy-5-methylphenoxy)phenyl]methyl]-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-20-one

C35H34N2O5 — CID 5319577

IUPAC(5S)-5-[[4-(2-methoxy-5-methylphenoxy)phenyl]methyl]-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-20-one
SMILESCOc1ccc(C)cc1Oc1ccc(C[C@H]2c3c(ccc4c3Oc3cc5c(cc3O4)CCN(C)C5=O)CCN2C)cc1
InChIInChI=1S/C35H34N2O5/c1-21-5-11-28(39-4)30(17-21)40-25-9-6-22(7-10-25)18-27-33-23(13-15-36(27)2)8-12-29-34(33)42-32-20-26-24(19-31(32)41-29)14-16-37(3)35(26)38/h5-12,17,19-20,27H,13-16,18H2,1-4H3/t27-/m0/s1
InChIKeyBHOSIUALPXEMTH-MHZLTWQESA-N
MW562.67 g/mol
LogP7.09
Rot. Bonds5

About (5S)-5-[[4-(2-methoxy-5-methylphenoxy)phenyl]methyl]-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-20-one

(5S)-5-[[4-(2-methoxy-5-methylphenoxy)phenyl]methyl]-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-20-one (PubChem CID 5319577) has the molecular formula C35H34N2O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is (5S)-5-[[4-(2-methoxy-5-methylphenoxy)phenyl]methyl]-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-20-one.

Molecular Properties

Compound Name(5S)-5-[[4-(2-methoxy-5-methylphenoxy)phenyl]methyl]-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-20-one
PubChem CID5319577
Molecular FormulaC35H34N2O5
Molecular Weight562.67 g/mol
Exact Mass562.25
IUPAC Name(5S)-5-[[4-(2-methoxy-5-methylphenoxy)phenyl]methyl]-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-20-one
SMILESCOc1ccc(C)cc1Oc1ccc(C[C@H]2c3c(ccc4c3Oc3cc5c(cc3O4)CCN(C)C5=O)CCN2C)cc1
InChIInChI=1S/C35H34N2O5/c1-21-5-11-28(39-4)30(17-21)40-25-9-6-22(7-10-25)18-27-33-23(13-15-36(27)2)8-12-29-34(33)42-32-20-26-24(19-31(32)41-29)14-16-37(3)35(26)38/h5-12,17,19-20,27H,13-16,18H2,1-4H3/t27-/m0/s1
InChIKeyBHOSIUALPXEMTH-MHZLTWQESA-N
XLogP7.09
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S)-5-[[4-(2-methoxy-5-methylphenoxy)phenyl]methyl]-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-(2-methoxy-5-methylphenoxy)phenyl]methyl]-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-20-one?
The IUPAC name of (5S)-5-[[4-(2-methoxy-5-methylphenoxy)phenyl]methyl]-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-20-one (CID 5319577) is (5S)-5-[[4-(2-methoxy-5-methylphenoxy)phenyl]methyl]-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-20-one.
What is the SMILES notation for (5S)-5-[[4-(2-methoxy-5-methylphenoxy)phenyl]methyl]-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-20-one?
The canonical SMILES for (5S)-5-[[4-(2-methoxy-5-methylphenoxy)phenyl]methyl]-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-20-one is COc1ccc(C)cc1Oc1ccc(C[C@H]2c3c(ccc4c3Oc3cc5c(cc3O4)CCN(C)C5=O)CCN2C)cc1.
What is the InChIKey of (5S)-5-[[4-(2-methoxy-5-methylphenoxy)phenyl]methyl]-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-20-one?
The InChIKey is BHOSIUALPXEMTH-MHZLTWQESA-N. The full InChI is InChI=1S/C35H34N2O5/c1-21-5-11-28(39-4)30(17-21)40-25-9-6-22(7-10-25)18-27-33-23(13-15-36(27)2)8-12-29-34(33)42-32-20-26-24(19-31(32)41-29)14-16-37(3)35(26)38/h5-12,17,19-20,27H,13-16,18H2,1-4H3/t27-/m0/s1.
What are the key properties of (5S)-5-[[4-(2-methoxy-5-methylphenoxy)phenyl]methyl]-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-20-one?
(5S)-5-[[4-(2-methoxy-5-methylphenoxy)phenyl]methyl]-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-20-one has a molecular weight of 562.67 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[4-(2-methoxy-5-methylphenoxy)phenyl]methyl]-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),10,15,21-hexaen-20-one is sourced from PubChem (CID 5319577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).