(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C23H29N3O2S — CID 164688316

IUPAC(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(Cc4nccs4)C3)[C@@H]3CCCC(=O)N32)c1
InChIInChI=1S/C23H29N3O2S/c1-28-19-5-2-4-16(10-19)11-21-18-12-17(20-6-3-7-23(27)26(20)21)13-25(14-18)15-22-24-8-9-29-22/h2,4-5,8-10,17-18,20-21H,3,6-7,11-15H2,1H3/t17-,18+,20+,21+/m1/s1
InChIKeyJTHDQUQPCSZXEV-ZFMNYDKASA-N
MW411.57 g/mol
LogP3.60
Rot. Bonds5

About (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164688316) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164688316
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(Cc4nccs4)C3)[C@@H]3CCCC(=O)N32)c1
InChIInChI=1S/C23H29N3O2S/c1-28-19-5-2-4-16(10-19)11-21-18-12-17(20-6-3-7-23(27)26(20)21)13-25(14-18)15-22-24-8-9-29-22/h2,4-5,8-10,17-18,20-21H,3,6-7,11-15H2,1H3/t17-,18+,20+,21+/m1/s1
InChIKeyJTHDQUQPCSZXEV-ZFMNYDKASA-N
XLogP3.60
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-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

(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(5-methylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164687996
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[3-(methylamino)pyrazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164687944
(1R,2S,8S,9S)-11-(5-amino-1,3,4-thiadiazol-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164694001
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2H-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163311364
(1R,2S,8S,9S)-11-(1-aminocyclobutanecarbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 165417524
(1R,2S,8S,9S)-11-(1H-imidazole-5-carbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163316686
(1R,2S,8S,9S)-8-benzyl-11-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164693308
(1S,2S,8R,9R)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992004
(1R,2S,8R,9S)-8-(hydroxymethyl)-11-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 169412199
(1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163307049
(5aS,9aR)-1-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 110124772
(1R,2S,8S,9S)-11-(2,6-dimethylpyrimidine-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163307380

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164688316) is (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is COc1cccc(C[C@H]2[C@H]3C[C@H](CN(Cc4nccs4)C3)[C@@H]3CCCC(=O)N32)c1.
What is the InChIKey of (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is JTHDQUQPCSZXEV-ZFMNYDKASA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-28-19-5-2-4-16(10-19)11-21-18-12-17(20-6-3-7-23(27)26(20)21)13-25(14-18)15-22-24-8-9-29-22/h2,4-5,8-10,17-18,20-21H,3,6-7,11-15H2,1H3/t17-,18+,20+,21+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 411.57 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164688316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).