2-[12-[(4-methylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde

C18H23N3OS — CID 123407817

IUPAC2-[12-[(4-methylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde
SMILESCC1CCC(Nc2ncnc3sc4c(c23)C(CC=O)CC4)CC1
InChIInChI=1S/C18H23N3OS/c1-11-2-5-13(6-3-11)21-17-16-15-12(8-9-22)4-7-14(15)23-18(16)20-10-19-17/h9-13H,2-8H2,1H3,(H,19,20,21)
InChIKeyPBFRHKJRDZKUBU-UHFFFAOYSA-N
MW329.47 g/mol
LogP4.30
Rot. Bonds4

About 2-[12-[(4-methylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde

2-[12-[(4-methylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde (PubChem CID 123407817) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-[12-[(4-methylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[12-[(4-methylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde
PubChem CID123407817
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name2-[12-[(4-methylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde
SMILESCC1CCC(Nc2ncnc3sc4c(c23)C(CC=O)CC4)CC1
InChIInChI=1S/C18H23N3OS/c1-11-2-5-13(6-3-11)21-17-16-15-12(8-9-22)4-7-14(15)23-18(16)20-10-19-17/h9-13H,2-8H2,1H3,(H,19,20,21)
InChIKeyPBFRHKJRDZKUBU-UHFFFAOYSA-N
XLogP4.30
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[12-[(4-methylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[12-[(4-methylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde?
The IUPAC name of 2-[12-[(4-methylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde (CID 123407817) is 2-[12-[(4-methylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde.
What is the SMILES notation for 2-[12-[(4-methylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde?
The canonical SMILES for 2-[12-[(4-methylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde is CC1CCC(Nc2ncnc3sc4c(c23)C(CC=O)CC4)CC1.
What is the InChIKey of 2-[12-[(4-methylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde?
The InChIKey is PBFRHKJRDZKUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-11-2-5-13(6-3-11)21-17-16-15-12(8-9-22)4-7-14(15)23-18(16)20-10-19-17/h9-13H,2-8H2,1H3,(H,19,20,21).
What are the key properties of 2-[12-[(4-methylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde?
2-[12-[(4-methylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde has a molecular weight of 329.47 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-[(4-methylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde is sourced from PubChem (CID 123407817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).