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

C26H33N3O2S — CID 45485044

IUPAC8-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC1=CC2C(C(C)C)CC1C1C(=O)N(N3CCCCS/C3=N\c3ccc(C)cc3)C(=O)C21
InChIInChI=1S/C26H33N3O2S/c1-15(2)19-14-20-17(4)13-21(19)23-22(20)24(30)29(25(23)31)28-11-5-6-12-32-26(28)27-18-9-7-16(3)8-10-18/h7-10,13,15,19-23H,5-6,11-12,14H2,1-4H3/b27-26-
InChIKeyZZZMQBJJRCSQIL-RQZHXJHFSA-N
MW451.64 g/mol
LogP5.20
Rot. Bonds3

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

8-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 45485044) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is 8-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name8-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID45485044
Molecular FormulaC26H33N3O2S
Molecular Weight451.64 g/mol
Exact Mass451.23
IUPAC Name8-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC1=CC2C(C(C)C)CC1C1C(=O)N(N3CCCCS/C3=N\c3ccc(C)cc3)C(=O)C21
InChIInChI=1S/C26H33N3O2S/c1-15(2)19-14-20-17(4)13-21(19)23-22(20)24(30)29(25(23)31)28-11-5-6-12-32-26(28)27-18-9-7-16(3)8-10-18/h7-10,13,15,19-23H,5-6,11-12,14H2,1-4H3/b27-26-
InChIKeyZZZMQBJJRCSQIL-RQZHXJHFSA-N
XLogP5.20
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 ≤ 55.20
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 8-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 8-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 45485044) is 8-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 8-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 8-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CC1=CC2C(C(C)C)CC1C1C(=O)N(N3CCCCS/C3=N\c3ccc(C)cc3)C(=O)C21.
What is the InChIKey of 8-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is ZZZMQBJJRCSQIL-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-15(2)19-14-20-17(4)13-21(19)23-22(20)24(30)29(25(23)31)28-11-5-6-12-32-26(28)27-18-9-7-16(3)8-10-18/h7-10,13,15,19-23H,5-6,11-12,14H2,1-4H3/b27-26-.
What are the key properties of 8-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
8-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-10-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 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 45485044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).