(3R,7R)-5-[2-(4-ethoxyphenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one

C30H40N2O5 — CID 133079049

IUPAC(3R,7R)-5-[2-(4-ethoxyphenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
SMILESCCOc1ccc(CC(=O)N2C[C@H]3OCCCCCCCCN(C)C(=O)c4ccccc4O[C@@H]3C2)cc1
InChIInChI=1S/C30H40N2O5/c1-3-35-24-16-14-23(15-17-24)20-29(33)32-21-27-28(22-32)37-26-13-9-8-12-25(26)30(34)31(2)18-10-6-4-5-7-11-19-36-27/h8-9,12-17,27-28H,3-7,10-11,18-22H2,1-2H3/t27-,28-/m1/s1
InChIKeyDLSXZXYGUSTOFU-VSGBNLITSA-N
MW508.66 g/mol
LogP4.73
Rot. Bonds4

About (3R,7R)-5-[2-(4-ethoxyphenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one

(3R,7R)-5-[2-(4-ethoxyphenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one (PubChem CID 133079049) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is (3R,7R)-5-[2-(4-ethoxyphenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one.

Molecular Properties

Compound Name(3R,7R)-5-[2-(4-ethoxyphenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
PubChem CID133079049
Molecular FormulaC30H40N2O5
Molecular Weight508.66 g/mol
Exact Mass508.29
IUPAC Name(3R,7R)-5-[2-(4-ethoxyphenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
SMILESCCOc1ccc(CC(=O)N2C[C@H]3OCCCCCCCCN(C)C(=O)c4ccccc4O[C@@H]3C2)cc1
InChIInChI=1S/C30H40N2O5/c1-3-35-24-16-14-23(15-17-24)20-29(33)32-21-27-28(22-32)37-26-13-9-8-12-25(26)30(34)31(2)18-10-6-4-5-7-11-19-36-27/h8-9,12-17,27-28H,3-7,10-11,18-22H2,1-2H3/t27-,28-/m1/s1
InChIKeyDLSXZXYGUSTOFU-VSGBNLITSA-N
XLogP4.73
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,7R)-5-[2-(4-ethoxyphenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one with MolForge

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Related Compounds

(3R,7R)-5-[2-(4-fluorophenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
CID 155994215
(3R,7R)-17-methyl-5-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
CID 155994185
(3R,7R)-17-methyl-5-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
CID 155994189
(3R,7R)-5-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-17-ethyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
CID 133080326
(3R,7R)-17-ethyl-5-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
CID 133079054
(4S)-5-[2-(4-ethoxyphenyl)acetyl]-11-(2-methoxyethyl)-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133079318
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545578
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-ethoxyphenyl)ethanone
CID 110866761
1-(4-aminopiperazin-1-yl)-2-(4-ethoxyphenyl)ethanone
CID 82365897
2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 70752824
2-(4-ethoxyphenyl)-1-[2-(2-methylphenyl)morpholin-4-yl]ethanone
CID 110364487
(3S,8R)-9-(3,3-dimethylbutanoyl)-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133079382

Frequently Asked Questions

What is the IUPAC name of (3R,7R)-5-[2-(4-ethoxyphenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one?
The IUPAC name of (3R,7R)-5-[2-(4-ethoxyphenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one (CID 133079049) is (3R,7R)-5-[2-(4-ethoxyphenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one.
What is the SMILES notation for (3R,7R)-5-[2-(4-ethoxyphenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one?
The canonical SMILES for (3R,7R)-5-[2-(4-ethoxyphenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one is CCOc1ccc(CC(=O)N2C[C@H]3OCCCCCCCCN(C)C(=O)c4ccccc4O[C@@H]3C2)cc1.
What is the InChIKey of (3R,7R)-5-[2-(4-ethoxyphenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one?
The InChIKey is DLSXZXYGUSTOFU-VSGBNLITSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-3-35-24-16-14-23(15-17-24)20-29(33)32-21-27-28(22-32)37-26-13-9-8-12-25(26)30(34)31(2)18-10-6-4-5-7-11-19-36-27/h8-9,12-17,27-28H,3-7,10-11,18-22H2,1-2H3/t27-,28-/m1/s1.
What are the key properties of (3R,7R)-5-[2-(4-ethoxyphenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one?
(3R,7R)-5-[2-(4-ethoxyphenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one has a molecular weight of 508.66 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-5-[2-(4-ethoxyphenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one is sourced from PubChem (CID 133079049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).