(3S,7S)-5-acetyl-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione

C25H29N3O6 — CID 137343241

IUPAC(3S,7S)-5-acetyl-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione
SMILESCOc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(C)=O)C[C@@H]1NC(=O)CC2
InChIInChI=1S/C25H29N3O6/c1-16(29)28-13-20-23(14-28)34-19-7-3-18(4-8-19)12-26-25(31)15-33-22-11-17(5-9-21(22)32-2)6-10-24(30)27-20/h3-5,7-9,11,20,23H,6,10,12-15H2,1-2H3,(H,26,31)(H,27,30)/t20-,23-/m0/s1
InChIKeyMOSUTMHTYNXYGR-REWPJTCUSA-N
MW467.52 g/mol
LogP1.43
Rot. Bonds1

About (3S,7S)-5-acetyl-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione

(3S,7S)-5-acetyl-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione (PubChem CID 137343241) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is (3S,7S)-5-acetyl-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione.

Molecular Properties

Compound Name(3S,7S)-5-acetyl-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione
PubChem CID137343241
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name(3S,7S)-5-acetyl-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione
SMILESCOc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(C)=O)C[C@@H]1NC(=O)CC2
InChIInChI=1S/C25H29N3O6/c1-16(29)28-13-20-23(14-28)34-19-7-3-18(4-8-19)12-26-25(31)15-33-22-11-17(5-9-21(22)32-2)6-10-24(30)27-20/h3-5,7-9,11,20,23H,6,10,12-15H2,1-2H3,(H,26,31)(H,27,30)/t20-,23-/m0/s1
InChIKeyMOSUTMHTYNXYGR-REWPJTCUSA-N
XLogP1.43
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,7S)-5-acetyl-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione with MolForge

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Related Compounds

(3S,7S)-5-(cyclobutanecarbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
CID 137343168
(3S,7S)-15-methoxy-5-(pyridin-4-ylmethyl)-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione
CID 138387193
(3S,7S)-5-(cyclopropanecarbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135120296
(3S,7S)-13-methoxy-5-propanoyl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135095477
(3S,7S)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
CID 137345045
(3S,7S)-5-[2-(2,4-difluorophenoxy)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
CID 137345009
(3S,7S)-5-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
CID 137344413
(3S,7S)-5-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione
CID 138381940
(3S,7S)-13-methoxy-5-(2-piperidin-4-ylacetyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione;hydrochloride
CID 154918368
(3S,7S)-5-(3H-benzimidazole-5-carbonyl)-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
CID 137343378
(3S,7S)-5-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135087677
(3S,7S)-5-[2-(benzotriazol-2-yl)acetyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 164698539

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-acetyl-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione?
The IUPAC name of (3S,7S)-5-acetyl-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione (CID 137343241) is (3S,7S)-5-acetyl-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione.
What is the SMILES notation for (3S,7S)-5-acetyl-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione?
The canonical SMILES for (3S,7S)-5-acetyl-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione is COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(C)=O)C[C@@H]1NC(=O)CC2.
What is the InChIKey of (3S,7S)-5-acetyl-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione?
The InChIKey is MOSUTMHTYNXYGR-REWPJTCUSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-16(29)28-13-20-23(14-28)34-19-7-3-18(4-8-19)12-26-25(31)15-33-22-11-17(5-9-21(22)32-2)6-10-24(30)27-20/h3-5,7-9,11,20,23H,6,10,12-15H2,1-2H3,(H,26,31)(H,27,30)/t20-,23-/m0/s1.
What are the key properties of (3S,7S)-5-acetyl-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione?
(3S,7S)-5-acetyl-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione has a molecular weight of 467.52 g/mol, XLogP of 1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-5-acetyl-15-methoxy-2,17-dioxa-5,8,20-triazatetracyclo[20.2.2.112,16.03,7]heptacosa-1(25),12(27),13,15,22(26),23-hexaene-9,19-dione is sourced from PubChem (CID 137343241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).