13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-5,5-dimethyl-9-phenyl-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

C30H29N5O4 — CID 6373788

IUPAC13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-5,5-dimethyl-9-phenyl-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(/C(C)=N\OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)C4c2ccccc2)cc1
InChIInChI=1S/C30H29N5O4/c1-18(19-10-12-21(37-4)13-11-19)34-38-16-24-32-28-27-25(20-8-6-5-7-9-20)26-22(36)14-30(2,3)15-23(26)39-29(27)31-17-35(28)33-24/h5-13,17,25H,14-16H2,1-4H3/b34-18-
InChIKeyVLNVNGQHTGREGZ-HQDYHJHZSA-N
MW523.59 g/mol
LogP5.24
Rot. Bonds6

About 13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-5,5-dimethyl-9-phenyl-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

13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-5,5-dimethyl-9-phenyl-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 6373788) has the molecular formula C30H29N5O4 and a molecular weight of 523.59 g/mol. Its IUPAC name is 13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-5,5-dimethyl-9-phenyl-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 Name13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-5,5-dimethyl-9-phenyl-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 CID6373788
Molecular FormulaC30H29N5O4
Molecular Weight523.59 g/mol
Exact Mass523.22
IUPAC Name13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-5,5-dimethyl-9-phenyl-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(/C(C)=N\OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)C4c2ccccc2)cc1
InChIInChI=1S/C30H29N5O4/c1-18(19-10-12-21(37-4)13-11-19)34-38-16-24-32-28-27-25(20-8-6-5-7-9-20)26-22(36)14-30(2,3)15-23(26)39-29(27)31-17-35(28)33-24/h5-13,17,25H,14-16H2,1-4H3/b34-18-
InChIKeyVLNVNGQHTGREGZ-HQDYHJHZSA-N
XLogP5.24
TPSA100.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 55.24
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'}

Analyze 13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-5,5-dimethyl-9-phenyl-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 with MolForge

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Related Compounds

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
(9S)-9-(4-methoxyphenyl)-5,5-dimethyl-13-(naphthalen-2-yloxymethyl)-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 2001869
(9R)-9-(4-methoxyphenyl)-5,5-dimethyl-13-[(2-methylphenoxy)methyl]-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 2016122
(9R)-9-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methyl]-5,5-dimethyl-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 2025694
(9S)-9-(4-methoxyphenyl)-5,5-dimethyl-13-phenyl-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 2024583
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
(9S)-13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
CID 28693770
9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-(naphthalen-2-yloxymethyl)-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 4977354
13-(2-methoxyphenyl)-5,5-dimethyl-9-phenyl-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 3928237
(9R)-13-benzyl-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-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 2002847
(9R)-13-(2-bromophenyl)-9-(4-methoxyphenyl)-5,5-dimethyl-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 2002169
(9R)-13-(furan-2-yl)-9-(4-methoxyphenyl)-5,5-dimethyl-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 2012679

Frequently Asked Questions

What is the IUPAC name of 13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-5,5-dimethyl-9-phenyl-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 13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-5,5-dimethyl-9-phenyl-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 6373788) is 13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-5,5-dimethyl-9-phenyl-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 13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-5,5-dimethyl-9-phenyl-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 13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-5,5-dimethyl-9-phenyl-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(/C(C)=N\OCc2nc3c4c(ncn3n2)OC2=C(C(=O)CC(C)(C)C2)C4c2ccccc2)cc1.
What is the InChIKey of 13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-5,5-dimethyl-9-phenyl-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 VLNVNGQHTGREGZ-HQDYHJHZSA-N. The full InChI is InChI=1S/C30H29N5O4/c1-18(19-10-12-21(37-4)13-11-19)34-38-16-24-32-28-27-25(20-8-6-5-7-9-20)26-22(36)14-30(2,3)15-23(26)39-29(27)31-17-35(28)33-24/h5-13,17,25H,14-16H2,1-4H3/b34-18-.
What are the key properties of 13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-5,5-dimethyl-9-phenyl-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?
13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-5,5-dimethyl-9-phenyl-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 523.59 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxymethyl]-5,5-dimethyl-9-phenyl-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 6373788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).