(1R,2S,6R,7R,10R)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C26H33N3O3S — CID 42646116

IUPAC(1R,2S,6R,7R,10R)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-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]4C=C(C)[C@H](C[C@@H]4C(C)C)[C@H]3C2=O)cc1
InChIInChI=1S/C26H33N3O3S/c1-15(2)19-14-20-16(3)13-21(19)23-22(20)24(30)29(25(23)31)28-11-5-6-12-33-26(28)27-17-7-9-18(32-4)10-8-17/h7-10,13,15,19-23H,5-6,11-12,14H2,1-4H3/b27-26-/t19-,20+,21+,22-,23+/m1/s1
InChIKeyCUULOCBDXQVPJR-ZLOVTZBUSA-N
MW467.64 g/mol
LogP4.90
Rot. Bonds4

About (1R,2S,6R,7R,10R)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,2S,6R,7R,10R)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 42646116) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is (1R,2S,6R,7R,10R)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R,10R)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID42646116
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC Name(1R,2S,6R,7R,10R)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-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]4C=C(C)[C@H](C[C@@H]4C(C)C)[C@H]3C2=O)cc1
InChIInChI=1S/C26H33N3O3S/c1-15(2)19-14-20-16(3)13-21(19)23-22(20)24(30)29(25(23)31)28-11-5-6-12-33-26(28)27-17-7-9-18(32-4)10-8-17/h7-10,13,15,19-23H,5-6,11-12,14H2,1-4H3/b27-26-/t19-,20+,21+,22-,23+/m1/s1
InChIKeyCUULOCBDXQVPJR-ZLOVTZBUSA-N
XLogP4.90
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 54.90
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'}

Analyze (1R,2S,6R,7R,10R)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R,10R)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7R,10R)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 42646116) is (1R,2S,6R,7R,10R)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R,10R)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R,10R)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-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]4C=C(C)[C@H](C[C@@H]4C(C)C)[C@H]3C2=O)cc1.
What is the InChIKey of (1R,2S,6R,7R,10R)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is CUULOCBDXQVPJR-ZLOVTZBUSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-15(2)19-14-20-16(3)13-21(19)23-22(20)24(30)29(25(23)31)28-11-5-6-12-33-26(28)27-17-7-9-18(32-4)10-8-17/h7-10,13,15,19-23H,5-6,11-12,14H2,1-4H3/b27-26-/t19-,20+,21+,22-,23+/m1/s1.
What are the key properties of (1R,2S,6R,7R,10R)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2S,6R,7R,10R)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-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 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R,10R)-4-[2-(4-methoxyphenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 42646116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).