5,5-dimethyl-9-phenyl-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

C27H25N5O3S — CID 6083737

IUPAC5,5-dimethyl-9-phenyl-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
SMILESC/C(=N\OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)C3c1ccccc1)c1cccs1
InChIInChI=1S/C27H25N5O3S/c1-16(20-10-7-11-36-20)31-34-14-21-29-25-24-22(17-8-5-4-6-9-17)23-18(33)12-27(2,3)13-19(23)35-26(24)28-15-32(25)30-21/h4-11,15,22H,12-14H2,1-3H3/b31-16+
InChIKeyWTZJSWCRZWHEON-WCMJOSRZSA-N
MW499.60 g/mol
LogP5.29
Rot. Bonds5

About 5,5-dimethyl-9-phenyl-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

5,5-dimethyl-9-phenyl-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 6083737) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 5,5-dimethyl-9-phenyl-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 Name5,5-dimethyl-9-phenyl-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 CID6083737
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name5,5-dimethyl-9-phenyl-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
SMILESC/C(=N\OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)C3c1ccccc1)c1cccs1
InChIInChI=1S/C27H25N5O3S/c1-16(20-10-7-11-36-20)31-34-14-21-29-25-24-22(17-8-5-4-6-9-17)23-18(33)12-27(2,3)13-19(23)35-26(24)28-15-32(25)30-21/h4-11,15,22H,12-14H2,1-3H3/b31-16+
InChIKeyWTZJSWCRZWHEON-WCMJOSRZSA-N
XLogP5.29
TPSA90.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 5,5-dimethyl-9-phenyl-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 5,5-dimethyl-9-phenyl-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 6083737) is 5,5-dimethyl-9-phenyl-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 5,5-dimethyl-9-phenyl-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 5,5-dimethyl-9-phenyl-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 C/C(=N\OCc1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)C3c1ccccc1)c1cccs1.
What is the InChIKey of 5,5-dimethyl-9-phenyl-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 WTZJSWCRZWHEON-WCMJOSRZSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-16(20-10-7-11-36-20)31-34-14-21-29-25-24-22(17-8-5-4-6-9-17)23-18(33)12-27(2,3)13-19(23)35-26(24)28-15-32(25)30-21/h4-11,15,22H,12-14H2,1-3H3/b31-16+.
What are the key properties of 5,5-dimethyl-9-phenyl-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?
5,5-dimethyl-9-phenyl-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 499.60 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-9-phenyl-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 6083737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).