9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-[[(E)-1-thiophen-2-ylethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one

C29H29N5O5S — CID 44664688

IUPAC9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-[[(E)-1-thiophen-2-ylethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(CO/N=C(\C)c5cccs5)nc4c32)cc1OC
InChIInChI=1S/C29H29N5O5S/c1-16(22-7-6-10-40-22)33-38-14-23-31-27-26-24(17-8-9-19(36-4)20(11-17)37-5)25-18(35)12-29(2,3)13-21(25)39-28(26)30-15-34(27)32-23/h6-11,15,24H,12-14H2,1-5H3/b33-16+
InChIKeyMDLQQAFQBRDZBI-MHDJOFBISA-N
MW559.65 g/mol
LogP5.31
Rot. Bonds7

About 9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-[[(E)-1-thiophen-2-ylethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one

9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-[[(E)-1-thiophen-2-ylethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one (PubChem CID 44664688) has the molecular formula C29H29N5O5S and a molecular weight of 559.65 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-[[(E)-1-thiophen-2-ylethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one.

Molecular Properties

Compound Name9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-[[(E)-1-thiophen-2-ylethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
PubChem CID44664688
Molecular FormulaC29H29N5O5S
Molecular Weight559.65 g/mol
Exact Mass559.19
IUPAC Name9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-[[(E)-1-thiophen-2-ylethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(CO/N=C(\C)c5cccs5)nc4c32)cc1OC
InChIInChI=1S/C29H29N5O5S/c1-16(22-7-6-10-40-22)33-38-14-23-31-27-26-24(17-8-9-19(36-4)20(11-17)37-5)25-18(35)12-29(2,3)13-21(25)39-28(26)30-15-34(27)32-23/h6-11,15,24H,12-14H2,1-5H3/b33-16+
InChIKeyMDLQQAFQBRDZBI-MHDJOFBISA-N
XLogP5.31
TPSA109.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-[[(E)-1-thiophen-2-ylethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
The IUPAC name of 9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-[[(E)-1-thiophen-2-ylethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one (CID 44664688) is 9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-[[(E)-1-thiophen-2-ylethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one.
What is the SMILES notation for 9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-[[(E)-1-thiophen-2-ylethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
The canonical SMILES for 9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-[[(E)-1-thiophen-2-ylethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one is COc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(CO/N=C(\C)c5cccs5)nc4c32)cc1OC.
What is the InChIKey of 9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-[[(E)-1-thiophen-2-ylethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
The InChIKey is MDLQQAFQBRDZBI-MHDJOFBISA-N. The full InChI is InChI=1S/C29H29N5O5S/c1-16(22-7-6-10-40-22)33-38-14-23-31-27-26-24(17-8-9-19(36-4)20(11-17)37-5)25-18(35)12-29(2,3)13-21(25)39-28(26)30-15-34(27)32-23/h6-11,15,24H,12-14H2,1-5H3/b33-16+.
What are the key properties of 9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-[[(E)-1-thiophen-2-ylethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-[[(E)-1-thiophen-2-ylethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one has a molecular weight of 559.65 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-[[(E)-1-thiophen-2-ylethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one is sourced from PubChem (CID 44664688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).