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 45485021

IUPAC1-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)C2(C(C)C)C=CC3(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-
InChIKeyKDXBAIDZWXVDPI-PNHLSOANSA-N
MW451.64 g/mol
LogP5.34
Rot. Bonds3

About 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

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 45485021) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is 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 Name1-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 CID45485021
Molecular FormulaC26H33N3O2S
Molecular Weight451.64 g/mol
Exact Mass451.23
IUPAC Name1-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)C2(C(C)C)C=CC3(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-
InChIKeyKDXBAIDZWXVDPI-PNHLSOANSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 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 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 45485021) is 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 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 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)C2(C(C)C)C=CC3(C)CC2)cc1.
What is the InChIKey of 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-PNHLSOANSA-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-.
What are the key properties of 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?
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 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 45485021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).