methyl 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)hexanoate

C16H21N3O2S — CID 133444295

IUPACmethyl 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)hexanoate
SMILESCCCC(CC(=O)OC)Nc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C16H21N3O2S/c1-3-5-10(8-13(20)21-2)19-15-14-11-6-4-7-12(11)22-16(14)18-9-17-15/h9-10H,3-8H2,1-2H3,(H,17,18,19)
InChIKeyBMLUOYMXQAAMDQ-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.32
Rot. Bonds6

About methyl 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)hexanoate

methyl 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)hexanoate (PubChem CID 133444295) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is methyl 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)hexanoate.

Molecular Properties

Compound Namemethyl 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)hexanoate
PubChem CID133444295
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Namemethyl 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)hexanoate
SMILESCCCC(CC(=O)OC)Nc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C16H21N3O2S/c1-3-5-10(8-13(20)21-2)19-15-14-11-6-4-7-12(11)22-16(14)18-9-17-15/h9-10H,3-8H2,1-2H3,(H,17,18,19)
InChIKeyBMLUOYMXQAAMDQ-UHFFFAOYSA-N
XLogP3.32
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)hexanoate with MolForge

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Related Compounds

N-[(2S)-pentan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 7831257
ethyl 4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate
CID 133407095
methyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate
CID 23824989
(2S,3S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pentanoate
CID 2176926
(2R)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propanoic acid
CID 919487
3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 3757637
(2S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 705338
(2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
CID 930203
methyl 2,2,3-trimethyl-3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoate
CID 133350026
1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propan-2-ol
CID 2926596
N-[(1S)-1-phenylpropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 59322729
methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride
CID 2791287

Frequently Asked Questions

What is the IUPAC name of methyl 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)hexanoate?
The IUPAC name of methyl 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)hexanoate (CID 133444295) is methyl 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)hexanoate.
What is the SMILES notation for methyl 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)hexanoate?
The canonical SMILES for methyl 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)hexanoate is CCCC(CC(=O)OC)Nc1ncnc2sc3c(c12)CCC3.
What is the InChIKey of methyl 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)hexanoate?
The InChIKey is BMLUOYMXQAAMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-3-5-10(8-13(20)21-2)19-15-14-11-6-4-7-12(11)22-16(14)18-9-17-15/h9-10H,3-8H2,1-2H3,(H,17,18,19).
What are the key properties of methyl 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)hexanoate?
methyl 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)hexanoate has a molecular weight of 319.43 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)hexanoate is sourced from PubChem (CID 133444295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).