(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

C26H24N2O3 — CID 42066295

IUPAC(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
SMILESCN(C)CCCN1C(=O)c2oc3c(ccc4ccccc43)c(=O)c2[C@H]1c1ccccc1
InChIInChI=1S/C26H24N2O3/c1-27(2)15-8-16-28-22(18-10-4-3-5-11-18)21-23(29)20-14-13-17-9-6-7-12-19(17)24(20)31-25(21)26(28)30/h3-7,9-14,22H,8,15-16H2,1-2H3/t22-/m1/s1
InChIKeyXTEQDWOZYWJLFF-JOCHJYFZSA-N
MW412.49 g/mol
LogP4.44
Rot. Bonds5

About (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

(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 (PubChem CID 42066295) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42066295
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name(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
SMILESCN(C)CCCN1C(=O)c2oc3c(ccc4ccccc43)c(=O)c2[C@H]1c1ccccc1
InChIInChI=1S/C26H24N2O3/c1-27(2)15-8-16-28-22(18-10-4-3-5-11-18)21-23(29)20-14-13-17-9-6-7-12-19(17)24(20)31-25(21)26(28)30/h3-7,9-14,22H,8,15-16H2,1-2H3/t22-/m1/s1
InChIKeyXTEQDWOZYWJLFF-JOCHJYFZSA-N
XLogP4.44
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(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
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
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
14-[3-(diethylamino)propyl]-13-(3-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 19134210
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
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
(1S)-2-[3-(dimethylamino)propyl]-7-methyl-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7196530
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
13-(4-ethoxyphenyl)-14-(3-morpholin-4-ylpropyl)-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 19134194
methyl 4-[(1R)-2-[3-(dimethylamino)propyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 7560102

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)CCCN1C(=O)c2oc3c(ccc4ccccc43)c(=O)c2[C@H]1c1ccccc1.
What is the InChIKey of (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?
The InChIKey is XTEQDWOZYWJLFF-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-27(2)15-8-16-28-22(18-10-4-3-5-11-18)21-23(29)20-14-13-17-9-6-7-12-19(17)24(20)31-25(21)26(28)30/h3-7,9-14,22H,8,15-16H2,1-2H3/t22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 412.49 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42066295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).