4-[(1R,2S)-1-hydroxy-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propyl]phenol

C19H21N3O2S — CID 9110493

IUPAC4-[(1R,2S)-1-hydroxy-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propyl]phenol
SMILESCc1nc(N[C@@H](C)[C@H](O)c2ccc(O)cc2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C19H21N3O2S/c1-10(17(24)12-6-8-13(23)9-7-12)20-18-16-14-4-3-5-15(14)25-19(16)22-11(2)21-18/h6-10,17,23-24H,3-5H2,1-2H3,(H,20,21,22)/t10-,17-/m0/s1
InChIKeyIHCLNKPTUVOKJI-BTDLBPIBSA-N
MW355.46 g/mol
LogP3.73
Rot. Bonds4

About 4-[(1R,2S)-1-hydroxy-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propyl]phenol

4-[(1R,2S)-1-hydroxy-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propyl]phenol (PubChem CID 9110493) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-[(1R,2S)-1-hydroxy-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propyl]phenol.

Molecular Properties

Compound Name4-[(1R,2S)-1-hydroxy-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propyl]phenol
PubChem CID9110493
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name4-[(1R,2S)-1-hydroxy-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propyl]phenol
SMILESCc1nc(N[C@@H](C)[C@H](O)c2ccc(O)cc2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C19H21N3O2S/c1-10(17(24)12-6-8-13(23)9-7-12)20-18-16-14-4-3-5-15(14)25-19(16)22-11(2)21-18/h6-10,17,23-24H,3-5H2,1-2H3,(H,20,21,22)/t10-,17-/m0/s1
InChIKeyIHCLNKPTUVOKJI-BTDLBPIBSA-N
XLogP3.73
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(1R,2S)-1-hydroxy-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propyl]phenol with MolForge

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Related Compounds

4-[(1S,2S)-1-hydroxy-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propyl]phenol
CID 9110496
4-[(1R,2S)-1-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propyl]phenol
CID 9110500
10-methyl-N-[(2R)-3-methylbutan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9111419
4-[(1R,2R)-1-hydroxy-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenol
CID 40939109
(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)hydrazine
CID 789820
2-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 722208
N-benzyl-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9211564
3-hydroxy-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 74208935
(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)hydrazine
CID 16656117
4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]benzonitrile
CID 4137430
N-(3-fluoro-4-methylphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 4083586
(1S)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]-1-[2-(trifluoromethyl)phenyl]ethanol
CID 97008522

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-1-hydroxy-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propyl]phenol?
The IUPAC name of 4-[(1R,2S)-1-hydroxy-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propyl]phenol (CID 9110493) is 4-[(1R,2S)-1-hydroxy-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propyl]phenol.
What is the SMILES notation for 4-[(1R,2S)-1-hydroxy-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propyl]phenol?
The canonical SMILES for 4-[(1R,2S)-1-hydroxy-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propyl]phenol is Cc1nc(N[C@@H](C)[C@H](O)c2ccc(O)cc2)c2c3c(sc2n1)CCC3.
What is the InChIKey of 4-[(1R,2S)-1-hydroxy-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propyl]phenol?
The InChIKey is IHCLNKPTUVOKJI-BTDLBPIBSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-10(17(24)12-6-8-13(23)9-7-12)20-18-16-14-4-3-5-15(14)25-19(16)22-11(2)21-18/h6-10,17,23-24H,3-5H2,1-2H3,(H,20,21,22)/t10-,17-/m0/s1.
What are the key properties of 4-[(1R,2S)-1-hydroxy-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propyl]phenol?
4-[(1R,2S)-1-hydroxy-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propyl]phenol has a molecular weight of 355.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-1-hydroxy-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propyl]phenol is sourced from PubChem (CID 9110493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).