(1S,2S,6R,7S)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C26H33N3O3S — CID 42646373

IUPAC(1S,2S,6R,7S)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1ccc(/N=C2\SCCCCN2N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(C)C=C[C@@]3(C(C)C)CC2)cc1
InChIInChI=1S/C26H33N3O3S/c1-17(2)26-13-11-25(3,12-14-26)20-21(26)23(31)29(22(20)30)28-15-5-6-16-33-24(28)27-18-7-9-19(32-4)10-8-18/h7-11,13,17,20-21H,5-6,12,14-16H2,1-4H3/b27-24-/t20-,21+,25-,26+/m1/s1
InChIKeyPYXUZKFGWHDEBG-QZJHTWKNSA-N
MW467.64 g/mol
LogP5.04
Rot. Bonds4

About (1S,2S,6R,7S)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1S,2S,6R,7S)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 42646373) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is (1S,2S,6R,7S)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7S)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID42646373
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC Name(1S,2S,6R,7S)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1ccc(/N=C2\SCCCCN2N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(C)C=C[C@@]3(C(C)C)CC2)cc1
InChIInChI=1S/C26H33N3O3S/c1-17(2)26-13-11-25(3,12-14-26)20-21(26)23(31)29(22(20)30)28-15-5-6-16-33-24(28)27-18-7-9-19(32-4)10-8-18/h7-11,13,17,20-21H,5-6,12,14-16H2,1-4H3/b27-24-/t20-,21+,25-,26+/m1/s1
InChIKeyPYXUZKFGWHDEBG-QZJHTWKNSA-N
XLogP5.04
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6R,7S)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 42646373) is (1S,2S,6R,7S)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7S)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6R,7S)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is COc1ccc(/N=C2\SCCCCN2N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(C)C=C[C@@]3(C(C)C)CC2)cc1.
What is the InChIKey of (1S,2S,6R,7S)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is PYXUZKFGWHDEBG-QZJHTWKNSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-17(2)26-13-11-25(3,12-14-26)20-21(26)23(31)29(22(20)30)28-15-5-6-16-33-24(28)27-18-7-9-19(32-4)10-8-18/h7-11,13,17,20-21H,5-6,12,14-16H2,1-4H3/b27-24-/t20-,21+,25-,26+/m1/s1.
What are the key properties of (1S,2S,6R,7S)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1S,2S,6R,7S)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 467.64 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 42646373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).