3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-(oxolan-2-ylmethyl)amino]propanoic acid

C18H23N3O3S — CID 167904230

IUPAC3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-(oxolan-2-ylmethyl)amino]propanoic acid
SMILESCc1nc(N(CCC(=O)O)CC2CCCO2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C18H23N3O3S/c1-11-19-17(16-13-5-2-6-14(13)25-18(16)20-11)21(8-7-15(22)23)10-12-4-3-9-24-12/h12H,2-10H2,1H3,(H,22,23)
InChIKeySWBPZEALUHBDTK-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.95
Rot. Bonds6

About 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-(oxolan-2-ylmethyl)amino]propanoic acid

3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-(oxolan-2-ylmethyl)amino]propanoic acid (PubChem CID 167904230) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-(oxolan-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-(oxolan-2-ylmethyl)amino]propanoic acid
PubChem CID167904230
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-(oxolan-2-ylmethyl)amino]propanoic acid
SMILESCc1nc(N(CCC(=O)O)CC2CCCO2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C18H23N3O3S/c1-11-19-17(16-13-5-2-6-14(13)25-18(16)20-11)21(8-7-15(22)23)10-12-4-3-9-24-12/h12H,2-10H2,1H3,(H,22,23)
InChIKeySWBPZEALUHBDTK-UHFFFAOYSA-N
XLogP2.95
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-(oxolan-2-ylmethyl)amino]propanoic acid with MolForge

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Related Compounds

2-methyl-3-[methyl-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propanoic acid
CID 122064970
3-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 950943
3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid
CID 60840608
N-cyclohexyl-N,10-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 4226095
2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-methylamino]acetic acid
CID 122052059
1-[methyl-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
CID 133274760
N,N-dimethyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide
CID 9339663
2-[ethyl-[3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]cyclobutyl]amino]acetic acid
CID 122062004
2-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 28844465
2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-ethylamino]ethanol
CID 82022314
2-[(10-ethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 5046001
3-[(6-methylpyridine-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124698719

Frequently Asked Questions

What is the IUPAC name of 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-(oxolan-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-(oxolan-2-ylmethyl)amino]propanoic acid (CID 167904230) is 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-(oxolan-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-(oxolan-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-(oxolan-2-ylmethyl)amino]propanoic acid is Cc1nc(N(CCC(=O)O)CC2CCCO2)c2c3c(sc2n1)CCC3.
What is the InChIKey of 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-(oxolan-2-ylmethyl)amino]propanoic acid?
The InChIKey is SWBPZEALUHBDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-11-19-17(16-13-5-2-6-14(13)25-18(16)20-11)21(8-7-15(22)23)10-12-4-3-9-24-12/h12H,2-10H2,1H3,(H,22,23).
What are the key properties of 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-(oxolan-2-ylmethyl)amino]propanoic acid?
3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-(oxolan-2-ylmethyl)amino]propanoic acid has a molecular weight of 361.47 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-(oxolan-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 167904230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).