(12R)-4-(4-methylphenyl)-5-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C26H31N3O4S2 — CID 1418795

IUPAC(12R)-4-(4-methylphenyl)-5-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCc1ccc(-n2c(S[C@@H](C)C(=O)N3CCOCC3)nc3sc4c(c3c2=O)C[C@H](C(C)C)OC4)cc1
InChIInChI=1S/C26H31N3O4S2/c1-15(2)20-13-19-21(14-33-20)35-23-22(19)25(31)29(18-7-5-16(3)6-8-18)26(27-23)34-17(4)24(30)28-9-11-32-12-10-28/h5-8,15,17,20H,9-14H2,1-4H3/t17-,20+/m0/s1
InChIKeySGGAMTOJVBDXLA-FXAWDEMLSA-N
MW513.69 g/mol
LogP4.19
Rot. Bonds5

About (12R)-4-(4-methylphenyl)-5-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

(12R)-4-(4-methylphenyl)-5-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 1418795) has the molecular formula C26H31N3O4S2 and a molecular weight of 513.69 g/mol. Its IUPAC name is (12R)-4-(4-methylphenyl)-5-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name(12R)-4-(4-methylphenyl)-5-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID1418795
Molecular FormulaC26H31N3O4S2
Molecular Weight513.69 g/mol
Exact Mass513.18
IUPAC Name(12R)-4-(4-methylphenyl)-5-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCc1ccc(-n2c(S[C@@H](C)C(=O)N3CCOCC3)nc3sc4c(c3c2=O)C[C@H](C(C)C)OC4)cc1
InChIInChI=1S/C26H31N3O4S2/c1-15(2)20-13-19-21(14-33-20)35-23-22(19)25(31)29(18-7-5-16(3)6-8-18)26(27-23)34-17(4)24(30)28-9-11-32-12-10-28/h5-8,15,17,20H,9-14H2,1-4H3/t17-,20+/m0/s1
InChIKeySGGAMTOJVBDXLA-FXAWDEMLSA-N
XLogP4.19
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.69
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (12R)-4-(4-methylphenyl)-5-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R)-4-(4-methylphenyl)-5-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of (12R)-4-(4-methylphenyl)-5-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 1418795) is (12R)-4-(4-methylphenyl)-5-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for (12R)-4-(4-methylphenyl)-5-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for (12R)-4-(4-methylphenyl)-5-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is Cc1ccc(-n2c(S[C@@H](C)C(=O)N3CCOCC3)nc3sc4c(c3c2=O)C[C@H](C(C)C)OC4)cc1.
What is the InChIKey of (12R)-4-(4-methylphenyl)-5-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is SGGAMTOJVBDXLA-FXAWDEMLSA-N. The full InChI is InChI=1S/C26H31N3O4S2/c1-15(2)20-13-19-21(14-33-20)35-23-22(19)25(31)29(18-7-5-16(3)6-8-18)26(27-23)34-17(4)24(30)28-9-11-32-12-10-28/h5-8,15,17,20H,9-14H2,1-4H3/t17-,20+/m0/s1.
What are the key properties of (12R)-4-(4-methylphenyl)-5-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
(12R)-4-(4-methylphenyl)-5-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 513.69 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-4-(4-methylphenyl)-5-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 1418795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).