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

C28H28N2O4 — CID 19134078

IUPAC14-[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
SMILESCCCOc1cccc(C2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C28H28N2O4/c1-4-16-33-20-10-7-9-19(17-20)24-23-25(31)22-13-12-18-8-5-6-11-21(18)26(22)34-27(23)28(32)30(24)15-14-29(2)3/h5-13,17,24H,4,14-16H2,1-3H3
InChIKeyRRKSIDJFDCIUGS-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.84
Rot. Bonds7

About 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

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 (PubChem CID 19134078) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-[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
PubChem CID19134078
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name14-[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
SMILESCCCOc1cccc(C2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C28H28N2O4/c1-4-16-33-20-10-7-9-19(17-20)24-23-25(31)22-13-12-18-8-5-6-11-21(18)26(22)34-27(23)28(32)30(24)15-14-29(2)3/h5-13,17,24H,4,14-16H2,1-3H3
InChIKeyRRKSIDJFDCIUGS-UHFFFAOYSA-N
XLogP4.84
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
1-(3-butoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702755
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
13-[3-[(4-chlorophenyl)methoxy]phenyl]-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 19134122
(1S)-2-[2-(diethylamino)ethyl]-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2030176
14-[3-(diethylamino)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 19134229
(1S)-1-(3-propoxyphenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27315548
(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
(1S)-2-butyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316024
2-[2-(diethylamino)ethyl]-6,7-dimethyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705451
2-[2-(dimethylamino)ethyl]-6-ethoxy-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23472450
(1S)-2-[2-(dimethylamino)ethyl]-6-methoxy-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7644411

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1cccc(C2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2CCN(C)C)c1.
What is the InChIKey of 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?
The InChIKey is RRKSIDJFDCIUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-4-16-33-20-10-7-9-19(17-20)24-23-25(31)22-13-12-18-8-5-6-11-21(18)26(22)34-27(23)28(32)30(24)15-14-29(2)3/h5-13,17,24H,4,14-16H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 456.54 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19134078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).