(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

C26H37N5O4 — CID 155994189

IUPAC(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
SMILESCN1CCCCCCCCO[C@@H]2CN(C(=O)CCCn3cncn3)C[C@H]2Oc2ccccc2C1=O
InChIInChI=1S/C26H37N5O4/c1-29-14-8-4-2-3-5-9-16-34-23-17-30(25(32)13-10-15-31-20-27-19-28-31)18-24(23)35-22-12-7-6-11-21(22)26(29)33/h6-7,11-12,19-20,23-24H,2-5,8-10,13-18H2,1H3/t23-,24-/m1/s1
InChIKeyXKAJXCXQZSYQPC-DNQXCXABSA-N
MW483.61 g/mol
LogP3.16
Rot. Bonds4

About (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

(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 (PubChem CID 155994189) has the molecular formula C26H37N5O4 and a molecular weight of 483.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155994189
Molecular FormulaC26H37N5O4
Molecular Weight483.61 g/mol
Exact Mass483.28
IUPAC Name(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
SMILESCN1CCCCCCCCO[C@@H]2CN(C(=O)CCCn3cncn3)C[C@H]2Oc2ccccc2C1=O
InChIInChI=1S/C26H37N5O4/c1-29-14-8-4-2-3-5-9-16-34-23-17-30(25(32)13-10-15-31-20-27-19-28-31)18-24(23)35-22-12-7-6-11-21(22)26(29)33/h6-7,11-12,19-20,23-24H,2-5,8-10,13-18H2,1H3/t23-,24-/m1/s1
InChIKeyXKAJXCXQZSYQPC-DNQXCXABSA-N
XLogP3.16
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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)-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-[3-(2,3,4-trimethoxyphenyl)propanoyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
CID 155994221
(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
(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
1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 125178537
(3S,8R)-17-methyl-9-propanoyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 155994630
1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 136567714
1-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 86286656
(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
(3S,8R)-9-benzoyl-16-methyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133079190

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCCCCCCCO[C@@H]2CN(C(=O)CCCn3cncn3)C[C@H]2Oc2ccccc2C1=O.
What is the InChIKey of (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?
The InChIKey is XKAJXCXQZSYQPC-DNQXCXABSA-N. The full InChI is InChI=1S/C26H37N5O4/c1-29-14-8-4-2-3-5-9-16-34-23-17-30(25(32)13-10-15-31-20-27-19-28-31)18-24(23)35-22-12-7-6-11-21(22)26(29)33/h6-7,11-12,19-20,23-24H,2-5,8-10,13-18H2,1H3/t23-,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 483.61 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155994189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).