[(9R,13S)-3-methyl-9-(2-methylphenyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone

C24H27N5O2S — CID 164607722

IUPAC[(9R,13S)-3-methyl-9-(2-methylphenyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone
SMILESCc1ccccc1[C@H]1NCc2nnc(C)n2-c2sc3c(c21)C[C@H](C(=O)N1CCOCC1)C3
InChIInChI=1S/C24H27N5O2S/c1-14-5-3-4-6-17(14)22-21-18-11-16(23(30)28-7-9-31-10-8-28)12-19(18)32-24(21)29-15(2)26-27-20(29)13-25-22/h3-6,16,22,25H,7-13H2,1-2H3/t16-,22+/m0/s1
InChIKeyCYPMSYOLMVCLTE-KSFYIVLOSA-N
MW449.58 g/mol
LogP2.71
Rot. Bonds2

About [(9R,13S)-3-methyl-9-(2-methylphenyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone

[(9R,13S)-3-methyl-9-(2-methylphenyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone (PubChem CID 164607722) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is [(9R,13S)-3-methyl-9-(2-methylphenyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(9R,13S)-3-methyl-9-(2-methylphenyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone
PubChem CID164607722
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name[(9R,13S)-3-methyl-9-(2-methylphenyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone
SMILESCc1ccccc1[C@H]1NCc2nnc(C)n2-c2sc3c(c21)C[C@H](C(=O)N1CCOCC1)C3
InChIInChI=1S/C24H27N5O2S/c1-14-5-3-4-6-17(14)22-21-18-11-16(23(30)28-7-9-31-10-8-28)12-19(18)32-24(21)29-15(2)26-27-20(29)13-25-22/h3-6,16,22,25H,7-13H2,1-2H3/t16-,22+/m0/s1
InChIKeyCYPMSYOLMVCLTE-KSFYIVLOSA-N
XLogP2.71
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(9R,13S)-3-methyl-9-(2-methylphenyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

[3-methyl-9-(2-methylphenyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone
CID 164969743
[3-methyl-9-[2-(trifluoromethyl)phenyl]-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone
CID 163298854
(9R,13R)-9-(2-chlorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxylic acid
CID 163298890
(9R,13S)-9-(2-chlorophenyl)-N-[(2S)-1-fluoropropan-2-yl]-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
CID 163298786
(9R,13S)-9-(2-chlorophenyl)-3-methyl-N-(pyrimidin-5-ylmethyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene-13-carboxamide
CID 164607717
[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-morpholin-4-ylmethanone
CID 3064647
methyl 3-methyl-9-phenyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylate
CID 14071270
9-(2-fluorophenyl)-3-methyl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-13-carboxylic acid
CID 163298807
(1-methyl-2,3,5,6,7,11b-hexahydro-1H-pyrrolo[2,1-a][2]benzazepin-6-yl)-morpholin-4-ylmethanone
CID 143426982
[(2S)-2-(2-methylphenyl)morpholin-4-yl]-[(5S)-4,5,6,7-tetrahydro-2H-benzotriazol-5-yl]methanone
CID 124727027
[1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone
CID 163354169
3,4-dihydro-1H-isochromen-1-yl(morpholin-4-yl)methanone
CID 64592075

Frequently Asked Questions

What is the IUPAC name of [(9R,13S)-3-methyl-9-(2-methylphenyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(9R,13S)-3-methyl-9-(2-methylphenyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone (CID 164607722) is [(9R,13S)-3-methyl-9-(2-methylphenyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(9R,13S)-3-methyl-9-(2-methylphenyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(9R,13S)-3-methyl-9-(2-methylphenyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone is Cc1ccccc1[C@H]1NCc2nnc(C)n2-c2sc3c(c21)C[C@H](C(=O)N1CCOCC1)C3.
What is the InChIKey of [(9R,13S)-3-methyl-9-(2-methylphenyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone?
The InChIKey is CYPMSYOLMVCLTE-KSFYIVLOSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-14-5-3-4-6-17(14)22-21-18-11-16(23(30)28-7-9-31-10-8-28)12-19(18)32-24(21)29-15(2)26-27-20(29)13-25-22/h3-6,16,22,25H,7-13H2,1-2H3/t16-,22+/m0/s1.
What are the key properties of [(9R,13S)-3-methyl-9-(2-methylphenyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone?
[(9R,13S)-3-methyl-9-(2-methylphenyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone has a molecular weight of 449.58 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,13S)-3-methyl-9-(2-methylphenyl)-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraen-13-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 164607722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).