(12R)-7-(4-methylphenyl)-3-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C27H31N5O4S2 — CID 1391172

About (12R)-7-(4-methylphenyl)-3-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

(12R)-7-(4-methylphenyl)-3-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 1391172) has the molecular formula C27H31N5O4S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is (12R)-7-(4-methylphenyl)-3-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

• Compound Name: (12R)-7-(4-methylphenyl)-3-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
• PubChem CID: 1391172
• Molecular Formula: C27H31N5O4S2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.18
• IUPAC Name: (12R)-7-(4-methylphenyl)-3-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
• SMILES: Cc1ccc(-n2c(=O)c3c4c(sc3n3c(S[C@@H](C)C(=O)N5CCOCC5)nnc23)CO[C@@H](C(C)C)C4)cc1
• InChI: InChI=1S/C27H31N5O4S2/c1-15(2)20-13-19-21(14-36-20)38-25-22(19)24(34)31(18-7-5-16(3)6-8-18)26-28-29-27(32(25)26)37-17(4)23(33)30-9-11-35-12-10-30/h5-8,15,17,20H,9-14H2,1-4H3/t17-,20+/m0/s1
• InChIKey: SIQKUFFXLJMGAJ-FXAWDEMLSA-N
• XLogP: 3.84
• TPSA: 90.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (12R)-7-(4-methylphenyl)-3-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?

The IUPAC name of (12R)-7-(4-methylphenyl)-3-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 1391172) is (12R)-7-(4-methylphenyl)-3-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

What is the SMILES notation for (12R)-7-(4-methylphenyl)-3-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?

The canonical SMILES for (12R)-7-(4-methylphenyl)-3-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is Cc1ccc(-n2c(=O)c3c4c(sc3n3c(S[C@@H](C)C(=O)N5CCOCC5)nnc23)CO[C@@H](C(C)C)C4)cc1.

What is the InChIKey of (12R)-7-(4-methylphenyl)-3-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?

The InChIKey is SIQKUFFXLJMGAJ-FXAWDEMLSA-N. The full InChI is InChI=1S/C27H31N5O4S2/c1-15(2)20-13-19-21(14-36-20)38-25-22(19)24(34)31(18-7-5-16(3)6-8-18)26-28-29-27(32(25)26)37-17(4)23(33)30-9-11-35-12-10-30/h5-8,15,17,20H,9-14H2,1-4H3/t17-,20+/m0/s1.

What are the key properties of (12R)-7-(4-methylphenyl)-3-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?

(12R)-7-(4-methylphenyl)-3-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 553.71 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (12R)-7-(4-methylphenyl)-3-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 1391172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).