(10R,15S)-13-[2-(dimethylamino)ethyl]-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

C23H24N4O3 — CID 66938714

IUPAC(10R,15S)-13-[2-(dimethylamino)ethyl]-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCN(C)CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C1=O
InChIInChI=1S/C23H24N4O3/c1-25(2)10-11-26-22(29)19-13-17-16-8-3-4-9-18(16)24-20(17)21(27(19)23(26)30)14-6-5-7-15(28)12-14/h3-9,12,19,21,24,28H,10-11,13H2,1-2H3/t19-,21+/m0/s1
InChIKeyLDOHZXPMAHHCSU-PZJWPPBQSA-N
MW404.47 g/mol
LogP2.71
Rot. Bonds4

About (10R,15S)-13-[2-(dimethylamino)ethyl]-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

(10R,15S)-13-[2-(dimethylamino)ethyl]-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 66938714) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is (10R,15S)-13-[2-(dimethylamino)ethyl]-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

Molecular Properties

Compound Name(10R,15S)-13-[2-(dimethylamino)ethyl]-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID66938714
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name(10R,15S)-13-[2-(dimethylamino)ethyl]-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCN(C)CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C1=O
InChIInChI=1S/C23H24N4O3/c1-25(2)10-11-26-22(29)19-13-17-16-8-3-4-9-18(16)24-20(17)21(27(19)23(26)30)14-6-5-7-15(28)12-14/h3-9,12,19,21,24,28H,10-11,13H2,1-2H3/t19-,21+/m0/s1
InChIKeyLDOHZXPMAHHCSU-PZJWPPBQSA-N
XLogP2.71
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (10R,15S)-13-[2-(dimethylamino)ethyl]-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione with MolForge

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Related Compounds

13-[3-(dimethylamino)propyl]-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 25222182
13-[2-(dimethylamino)ethyl]-10-(3-hydroxyphenyl)-4-(trifluoromethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 25220947
13-benzyl-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 73004776
(10S,15R)-13-[2-(dimethylamino)ethyl]-10-(4-ethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 44587699
(10S,15R)-13-[3-(dimethylamino)propyl]-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 70193906
13-[3-(dimethylamino)propyl]-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 70193901
(10R,15R)-13-butyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 10915714
13-[3-(dimethylamino)propyl]-3-fluoro-10-(3-hydroxyphenyl)-4-(trifluoromethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 25221058
(10R,15S)-4-fluoro-10-(3-hydroxyphenyl)-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 25174162
(10S,15R)-13-(2-morpholin-4-ylethyl)-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 70195247
(15S)-13-butyl-4-chloro-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 143528757
13-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 14661547

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-13-[2-(dimethylamino)ethyl]-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The IUPAC name of (10R,15S)-13-[2-(dimethylamino)ethyl]-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 66938714) is (10R,15S)-13-[2-(dimethylamino)ethyl]-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.
What is the SMILES notation for (10R,15S)-13-[2-(dimethylamino)ethyl]-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The canonical SMILES for (10R,15S)-13-[2-(dimethylamino)ethyl]-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is CN(C)CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C1=O.
What is the InChIKey of (10R,15S)-13-[2-(dimethylamino)ethyl]-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The InChIKey is LDOHZXPMAHHCSU-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-25(2)10-11-26-22(29)19-13-17-16-8-3-4-9-18(16)24-20(17)21(27(19)23(26)30)14-6-5-7-15(28)12-14/h3-9,12,19,21,24,28H,10-11,13H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of (10R,15S)-13-[2-(dimethylamino)ethyl]-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
(10R,15S)-13-[2-(dimethylamino)ethyl]-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione has a molecular weight of 404.47 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-13-[2-(dimethylamino)ethyl]-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is sourced from PubChem (CID 66938714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).