7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde;methanol

C34H42N4O4S — CID 144532239

IUPAC7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde;methanol
SMILESCO.Cc1ccc(OCc2ccc(CN3CCN(C)C(=O)C3C)cc2C)c(-c2csc(N3CC4C(C=O)C5CC45C3)n2)c1
InChIInChI=1S/C33H38N4O3S.CH4O/c1-20-5-8-30(40-17-24-7-6-23(12-21(24)2)14-36-10-9-35(4)31(39)22(36)3)25(11-20)29-18-41-32(34-29)37-15-28-26(16-38)27-13-33(27,28)19-37;1-2/h5-8,11-12,16,18,22,26-28H,9-10,13-15,17,19H2,1-4H3;2H,1H3
InChIKeyBWEWCOOAXXHLAY-UHFFFAOYSA-N
MW602.80 g/mol
LogP4.55
Rot. Bonds8

About 7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde;methanol

7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde;methanol (PubChem CID 144532239) has the molecular formula C34H42N4O4S and a molecular weight of 602.80 g/mol. Its IUPAC name is 7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde;methanol.

Molecular Properties

Compound Name7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde;methanol
PubChem CID144532239
Molecular FormulaC34H42N4O4S
Molecular Weight602.80 g/mol
Exact Mass602.29
IUPAC Name7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde;methanol
SMILESCO.Cc1ccc(OCc2ccc(CN3CCN(C)C(=O)C3C)cc2C)c(-c2csc(N3CC4C(C=O)C5CC45C3)n2)c1
InChIInChI=1S/C33H38N4O3S.CH4O/c1-20-5-8-30(40-17-24-7-6-23(12-21(24)2)14-36-10-9-35(4)31(39)22(36)3)25(11-20)29-18-41-32(34-29)37-15-28-26(16-38)27-13-33(27,28)19-37;1-2/h5-8,11-12,16,18,22,26-28H,9-10,13-15,17,19H2,1-4H3;2H,1H3
InChIKeyBWEWCOOAXXHLAY-UHFFFAOYSA-N
XLogP4.55
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.80
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde;methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde;methanol?
The IUPAC name of 7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde;methanol (CID 144532239) is 7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde;methanol.
What is the SMILES notation for 7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde;methanol?
The canonical SMILES for 7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde;methanol is CO.Cc1ccc(OCc2ccc(CN3CCN(C)C(=O)C3C)cc2C)c(-c2csc(N3CC4C(C=O)C5CC45C3)n2)c1.
What is the InChIKey of 7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde;methanol?
The InChIKey is BWEWCOOAXXHLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O3S.CH4O/c1-20-5-8-30(40-17-24-7-6-23(12-21(24)2)14-36-10-9-35(4)31(39)22(36)3)25(11-20)29-18-41-32(34-29)37-15-28-26(16-38)27-13-33(27,28)19-37;1-2/h5-8,11-12,16,18,22,26-28H,9-10,13-15,17,19H2,1-4H3;2H,1H3.
What are the key properties of 7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde;methanol?
7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde;methanol has a molecular weight of 602.80 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-[[4-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-7-azatricyclo[3.3.0.01,3]octane-4-carbaldehyde;methanol is sourced from PubChem (CID 144532239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).