9,9-dimethyl-6-(4-thiomorpholin-4-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbaldehyde;N-methylmethanamine

C22H36N4OS — CID 142556135

IUPAC9,9-dimethyl-6-(4-thiomorpholin-4-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbaldehyde;N-methylmethanamine
SMILESCC1(C)CC2CN(C=O)CC1N(c1ccc(N3CCSCC3)cc1)C2.CNC
InChIInChI=1S/C20H29N3OS.C2H7N/c1-20(2)11-16-12-21(15-24)14-19(20)23(13-16)18-5-3-17(4-6-18)22-7-9-25-10-8-22;1-3-2/h3-6,15-16,19H,7-14H2,1-2H3;3H,1-2H3
InChIKeyPKRQRWIATLHNKJ-UHFFFAOYSA-N
MW404.62 g/mol
LogP2.77
Rot. Bonds3

About 9,9-dimethyl-6-(4-thiomorpholin-4-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbaldehyde;N-methylmethanamine

9,9-dimethyl-6-(4-thiomorpholin-4-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbaldehyde;N-methylmethanamine (PubChem CID 142556135) has the molecular formula C22H36N4OS and a molecular weight of 404.62 g/mol. Its IUPAC name is 9,9-dimethyl-6-(4-thiomorpholin-4-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbaldehyde;N-methylmethanamine.

Molecular Properties

Compound Name9,9-dimethyl-6-(4-thiomorpholin-4-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbaldehyde;N-methylmethanamine
PubChem CID142556135
Molecular FormulaC22H36N4OS
Molecular Weight404.62 g/mol
Exact Mass404.26
IUPAC Name9,9-dimethyl-6-(4-thiomorpholin-4-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbaldehyde;N-methylmethanamine
SMILESCC1(C)CC2CN(C=O)CC1N(c1ccc(N3CCSCC3)cc1)C2.CNC
InChIInChI=1S/C20H29N3OS.C2H7N/c1-20(2)11-16-12-21(15-24)14-19(20)23(13-16)18-5-3-17(4-6-18)22-7-9-25-10-8-22;1-3-2/h3-6,15-16,19H,7-14H2,1-2H3;3H,1-2H3
InChIKeyPKRQRWIATLHNKJ-UHFFFAOYSA-N
XLogP2.77
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.62
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-6-(4-thiomorpholin-4-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbaldehyde;N-methylmethanamine?
The IUPAC name of 9,9-dimethyl-6-(4-thiomorpholin-4-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbaldehyde;N-methylmethanamine (CID 142556135) is 9,9-dimethyl-6-(4-thiomorpholin-4-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbaldehyde;N-methylmethanamine.
What is the SMILES notation for 9,9-dimethyl-6-(4-thiomorpholin-4-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbaldehyde;N-methylmethanamine?
The canonical SMILES for 9,9-dimethyl-6-(4-thiomorpholin-4-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbaldehyde;N-methylmethanamine is CC1(C)CC2CN(C=O)CC1N(c1ccc(N3CCSCC3)cc1)C2.CNC.
What is the InChIKey of 9,9-dimethyl-6-(4-thiomorpholin-4-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbaldehyde;N-methylmethanamine?
The InChIKey is PKRQRWIATLHNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS.C2H7N/c1-20(2)11-16-12-21(15-24)14-19(20)23(13-16)18-5-3-17(4-6-18)22-7-9-25-10-8-22;1-3-2/h3-6,15-16,19H,7-14H2,1-2H3;3H,1-2H3.
What are the key properties of 9,9-dimethyl-6-(4-thiomorpholin-4-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbaldehyde;N-methylmethanamine?
9,9-dimethyl-6-(4-thiomorpholin-4-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbaldehyde;N-methylmethanamine has a molecular weight of 404.62 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-6-(4-thiomorpholin-4-ylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbaldehyde;N-methylmethanamine is sourced from PubChem (CID 142556135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).