13-(3,4-dimethoxyphenyl)-14-[2-(dimethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione

C27H26N2O5 — CID 19134092

IUPAC13-(3,4-dimethoxyphenyl)-14-[2-(dimethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
SMILESCOc1ccc(C2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2CCN(C)C)cc1OC
InChIInChI=1S/C27H26N2O5/c1-28(2)13-14-29-23(17-10-12-20(32-3)21(15-17)33-4)22-24(30)19-11-9-16-7-5-6-8-18(16)25(19)34-26(22)27(29)31/h5-12,15,23H,13-14H2,1-4H3
InChIKeyJSOBRGRDXFUELR-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.07
Rot. Bonds6

About 13-(3,4-dimethoxyphenyl)-14-[2-(dimethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione

13-(3,4-dimethoxyphenyl)-14-[2-(dimethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione (PubChem CID 19134092) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 13-(3,4-dimethoxyphenyl)-14-[2-(dimethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione.

Molecular Properties

Compound Name13-(3,4-dimethoxyphenyl)-14-[2-(dimethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
PubChem CID19134092
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name13-(3,4-dimethoxyphenyl)-14-[2-(dimethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
SMILESCOc1ccc(C2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2CCN(C)C)cc1OC
InChIInChI=1S/C27H26N2O5/c1-28(2)13-14-29-23(17-10-12-20(32-3)21(15-17)33-4)22-24(30)19-11-9-16-7-5-6-8-18(16)25(19)34-26(22)27(29)31/h5-12,15,23H,13-14H2,1-4H3
InChIKeyJSOBRGRDXFUELR-UHFFFAOYSA-N
XLogP4.07
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13-(3,4-dimethoxyphenyl)-14-[2-(dimethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione with MolForge

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Related Compounds

(13R)-14-[3-(dimethylamino)propyl]-13-phenyl-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
CID 42066295
(13R)-14-[3-(dimethylamino)propyl]-13-(2-methoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
CID 42066271
14-[2-(dimethylamino)ethyl]-13-(3-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
CID 19134078
14-[3-(dimethylamino)propyl]-13-(4-fluorophenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
CID 4897777
14-[3-(dimethylamino)propyl]-13-(4-propoxyphenyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
CID 19134056
(1S)-2-[2-(dimethylamino)ethyl]-1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2010916
(1R)-1-(3,4-dimethoxyphenyl)-2-[3-(dimethylamino)propyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27308877
1-(4-butoxy-3-methoxyphenyl)-2-[3-(dimethylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702864
13-[4-[(2-chlorophenyl)methoxy]phenyl]-14-[3-(dimethylamino)propyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
CID 19134060
(1R)-2-[2-(dimethylamino)ethyl]-6-methoxy-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7645644
13-(4-tert-butylphenyl)-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
CID 19134100
2-[3-(dibutylamino)propyl]-1-(3,4-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702810

Frequently Asked Questions

What is the IUPAC name of 13-(3,4-dimethoxyphenyl)-14-[2-(dimethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?
The IUPAC name of 13-(3,4-dimethoxyphenyl)-14-[2-(dimethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione (CID 19134092) is 13-(3,4-dimethoxyphenyl)-14-[2-(dimethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione.
What is the SMILES notation for 13-(3,4-dimethoxyphenyl)-14-[2-(dimethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?
The canonical SMILES for 13-(3,4-dimethoxyphenyl)-14-[2-(dimethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione is COc1ccc(C2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2CCN(C)C)cc1OC.
What is the InChIKey of 13-(3,4-dimethoxyphenyl)-14-[2-(dimethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?
The InChIKey is JSOBRGRDXFUELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-28(2)13-14-29-23(17-10-12-20(32-3)21(15-17)33-4)22-24(30)19-11-9-16-7-5-6-8-18(16)25(19)34-26(22)27(29)31/h5-12,15,23H,13-14H2,1-4H3.
What are the key properties of 13-(3,4-dimethoxyphenyl)-14-[2-(dimethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?
13-(3,4-dimethoxyphenyl)-14-[2-(dimethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione has a molecular weight of 458.51 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3,4-dimethoxyphenyl)-14-[2-(dimethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione is sourced from PubChem (CID 19134092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).