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

C26H33N3O2S — CID 44614714

IUPAC(1R,7R)-1-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCc1ccc(/N=C2\SCCCCN2N2C(=O)C3C(C2=O)[C@@]2(C)C=C[C@]3(C(C)C)CC2)cc1
InChIInChI=1S/C26H33N3O2S/c1-17(2)26-13-11-25(4,12-14-26)20-21(26)23(31)29(22(20)30)28-15-5-6-16-32-24(28)27-19-9-7-18(3)8-10-19/h7-11,13,17,20-21H,5-6,12,14-16H2,1-4H3/b27-24-/t20?,21?,25-,26+/m0/s1
InChIKeyKDXBAIDZWXVDPI-TWUIOAMESA-N
MW451.64 g/mol
LogP5.34
Rot. Bonds3

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

(1R,7R)-1-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 44614714) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is (1R,7R)-1-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,7R)-1-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID44614714
Molecular FormulaC26H33N3O2S
Molecular Weight451.64 g/mol
Exact Mass451.23
IUPAC Name(1R,7R)-1-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCc1ccc(/N=C2\SCCCCN2N2C(=O)C3C(C2=O)[C@@]2(C)C=C[C@]3(C(C)C)CC2)cc1
InChIInChI=1S/C26H33N3O2S/c1-17(2)26-13-11-25(4,12-14-26)20-21(26)23(31)29(22(20)30)28-15-5-6-16-32-24(28)27-19-9-7-18(3)8-10-19/h7-11,13,17,20-21H,5-6,12,14-16H2,1-4H3/b27-24-/t20?,21?,25-,26+/m0/s1
InChIKeyKDXBAIDZWXVDPI-TWUIOAMESA-N
XLogP5.34
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.64
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,7R)-1-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,7R)-1-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 44614714) is (1R,7R)-1-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,7R)-1-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,7R)-1-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is Cc1ccc(/N=C2\SCCCCN2N2C(=O)C3C(C2=O)[C@@]2(C)C=C[C@]3(C(C)C)CC2)cc1.
What is the InChIKey of (1R,7R)-1-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is KDXBAIDZWXVDPI-TWUIOAMESA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-17(2)26-13-11-25(4,12-14-26)20-21(26)23(31)29(22(20)30)28-15-5-6-16-32-24(28)27-19-9-7-18(3)8-10-19/h7-11,13,17,20-21H,5-6,12,14-16H2,1-4H3/b27-24-/t20?,21?,25-,26+/m0/s1.
What are the key properties of (1R,7R)-1-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,7R)-1-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 451.64 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R)-1-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 44614714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).