(1R,17R,18S)-5-methoxy-12-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one

C32H39N3O6 — CID 135097427

IUPAC(1R,17R,18S)-5-methoxy-12-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
SMILESCOc1ccc2c(C)c(C(=O)N3CCCCOc4cc(ccc4OC)[C@H]4C[C@H](CNC(=O)C3)[C@@H]3CCCN43)oc2c1
InChIInChI=1S/C32H39N3O6/c1-20-24-10-9-23(38-2)17-28(24)41-31(20)32(37)34-12-4-5-14-40-29-16-21(8-11-27(29)39-3)26-15-22(18-33-30(36)19-34)25-7-6-13-35(25)26/h8-11,16-17,22,25-26H,4-7,12-15,18-19H2,1-3H3,(H,33,36)/t22-,25+,26-/m1/s1
InChIKeyVAVKNAIAZYRNGB-ZSQFBXSQSA-N
MW561.68 g/mol
LogP4.72
Rot. Bonds3

About (1R,17R,18S)-5-methoxy-12-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one

(1R,17R,18S)-5-methoxy-12-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one (PubChem CID 135097427) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is (1R,17R,18S)-5-methoxy-12-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one.

Molecular Properties

Compound Name(1R,17R,18S)-5-methoxy-12-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
PubChem CID135097427
Molecular FormulaC32H39N3O6
Molecular Weight561.68 g/mol
Exact Mass561.28
IUPAC Name(1R,17R,18S)-5-methoxy-12-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
SMILESCOc1ccc2c(C)c(C(=O)N3CCCCOc4cc(ccc4OC)[C@H]4C[C@H](CNC(=O)C3)[C@@H]3CCCN43)oc2c1
InChIInChI=1S/C32H39N3O6/c1-20-24-10-9-23(38-2)17-28(24)41-31(20)32(37)34-12-4-5-14-40-29-16-21(8-11-27(29)39-3)26-15-22(18-33-30(36)19-34)25-7-6-13-35(25)26/h8-11,16-17,22,25-26H,4-7,12-15,18-19H2,1-3H3,(H,33,36)/t22-,25+,26-/m1/s1
InChIKeyVAVKNAIAZYRNGB-ZSQFBXSQSA-N
XLogP4.72
TPSA93.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,17R,18S)-5-methoxy-12-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one with MolForge

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Related Compounds

(1R,17R,18S)-12-(5-acetylthiophene-2-carbonyl)-5-methoxy-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
CID 135117891
(1R,17R,18S)-5-methoxy-12-(pyridine-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
CID 135105812
(1R,17R,18S)-5-methoxy-12-(5-phenyl-1,2-oxazole-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
CID 135120341
(1R,17R,18S)-5-methoxy-12-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
CID 135115122
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 70754964
(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 70724076
(6-methoxy-3-methyl-1-benzofuran-2-yl)-(4-pyridin-4-yloxypiperidin-1-yl)methanone
CID 70738903
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 39910749
(6-methoxy-3-methyl-1-benzofuran-2-yl)-[(3S)-3-(propoxymethyl)pyrrolidin-1-yl]methanone
CID 97155685
[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 154910933
(6-methoxy-3-methyl-1-benzofuran-2-yl)-[(2R)-2-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 97132095
7-methoxy-4-methyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)chromen-2-one
CID 4914201

Frequently Asked Questions

What is the IUPAC name of (1R,17R,18S)-5-methoxy-12-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one?
The IUPAC name of (1R,17R,18S)-5-methoxy-12-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one (CID 135097427) is (1R,17R,18S)-5-methoxy-12-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one.
What is the SMILES notation for (1R,17R,18S)-5-methoxy-12-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one?
The canonical SMILES for (1R,17R,18S)-5-methoxy-12-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one is COc1ccc2c(C)c(C(=O)N3CCCCOc4cc(ccc4OC)[C@H]4C[C@H](CNC(=O)C3)[C@@H]3CCCN43)oc2c1.
What is the InChIKey of (1R,17R,18S)-5-methoxy-12-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one?
The InChIKey is VAVKNAIAZYRNGB-ZSQFBXSQSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-20-24-10-9-23(38-2)17-28(24)41-31(20)32(37)34-12-4-5-14-40-29-16-21(8-11-27(29)39-3)26-15-22(18-33-30(36)19-34)25-7-6-13-35(25)26/h8-11,16-17,22,25-26H,4-7,12-15,18-19H2,1-3H3,(H,33,36)/t22-,25+,26-/m1/s1.
What are the key properties of (1R,17R,18S)-5-methoxy-12-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one?
(1R,17R,18S)-5-methoxy-12-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one has a molecular weight of 561.68 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,17R,18S)-5-methoxy-12-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one is sourced from PubChem (CID 135097427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).