10-[[cyclohexyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C25H31N3O3S — CID 93183787

IUPAC10-[[cyclohexyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1[nH]c(CN(C[C@@H](O)COc2ccccc2)C2CCCCC2)nc2sc3c(c12)CCC3
InChIInChI=1S/C25H31N3O3S/c29-18(16-31-19-10-5-2-6-11-19)14-28(17-8-3-1-4-9-17)15-22-26-24(30)23-20-12-7-13-21(20)32-25(23)27-22/h2,5-6,10-11,17-18,29H,1,3-4,7-9,12-16H2,(H,26,27,30)/t18-/m1/s1
InChIKeyLNYXCZSEHXTNER-GOSISDBHSA-N
MW453.61 g/mol
LogP4.05
Rot. Bonds8

About 10-[[cyclohexyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-[[cyclohexyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 93183787) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 10-[[cyclohexyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-[[cyclohexyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID93183787
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name10-[[cyclohexyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1[nH]c(CN(C[C@@H](O)COc2ccccc2)C2CCCCC2)nc2sc3c(c12)CCC3
InChIInChI=1S/C25H31N3O3S/c29-18(16-31-19-10-5-2-6-11-19)14-28(17-8-3-1-4-9-17)15-22-26-24(30)23-20-12-7-13-21(20)32-25(23)27-22/h2,5-6,10-11,17-18,29H,1,3-4,7-9,12-16H2,(H,26,27,30)/t18-/m1/s1
InChIKeyLNYXCZSEHXTNER-GOSISDBHSA-N
XLogP4.05
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 10-[[cyclohexyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Related Compounds

2-[[benzyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182516
methyl 2-[[cyclohexyl-(2-hydroxy-3-phenoxypropyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 46018725
2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182471
10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016158
2-[[cyclopropyl(2-hydroxyhex-5-enyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46015917
2-[[cyclohexyl-(2-hydroxy-3-prop-2-enoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46016373
(7S)-2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(3-methoxypropyl)amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 99730244
2-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93183651
10-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-(2-methoxyethyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183715
(7R)-2-[[cyclopropyl-[(2R)-3-ethoxy-2-hydroxypropyl]amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93194604
2-[[cyclopropyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195696
10-[[[(2S)-2-hydroxy-3-methoxypropyl]-methylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183930

Frequently Asked Questions

What is the IUPAC name of 10-[[cyclohexyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-[[cyclohexyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 93183787) is 10-[[cyclohexyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-[[cyclohexyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-[[cyclohexyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is O=c1[nH]c(CN(C[C@@H](O)COc2ccccc2)C2CCCCC2)nc2sc3c(c12)CCC3.
What is the InChIKey of 10-[[cyclohexyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is LNYXCZSEHXTNER-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31N3O3S/c29-18(16-31-19-10-5-2-6-11-19)14-28(17-8-3-1-4-9-17)15-22-26-24(30)23-20-12-7-13-21(20)32-25(23)27-22/h2,5-6,10-11,17-18,29H,1,3-4,7-9,12-16H2,(H,26,27,30)/t18-/m1/s1.
What are the key properties of 10-[[cyclohexyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-[[cyclohexyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 453.61 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[cyclohexyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 93183787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).