(5R,6S)-6-phenyl-5-[4-[2-[[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C48H50N6OS — CID 177266652

About (5R,6S)-6-phenyl-5-[4-[2-[[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

(5R,6S)-6-phenyl-5-[4-[2-[[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 177266652) has the molecular formula C48H50N6OS and a molecular weight of 759.04 g/mol. Its IUPAC name is (5R,6S)-6-phenyl-5-[4-[2-[[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: (5R,6S)-6-phenyl-5-[4-[2-[[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 177266652
• Molecular Formula: C48H50N6OS
• Molecular Weight: 759.04 g/mol
• Exact Mass: 758.38
• IUPAC Name: (5R,6S)-6-phenyl-5-[4-[2-[[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: Cc1sc2c(c1C)C(c1ccc(CN3CC4(CCN(c5ccc(C6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)C3)cc1)=N[C@@H](C)c1nnc(C)n1-2
• InChI: InChI=1S/C48H50N6OS/c1-30-32(3)56-47-43(30)45(49-31(2)46-51-50-33(4)54(46)47)37-12-10-34(11-13-37)27-52-28-48(29-52)22-24-53(25-23-48)39-17-14-36(15-18-39)44-41(35-8-6-5-7-9-35)20-16-38-26-40(55)19-21-42(38)44/h5-15,17-19,21,26,31,41,44,55H,16,20,22-25,27-29H2,1-4H3/t31-,41+,44?/m0/s1
• InChIKey: LYEDWWMQIAXUGF-IQTLQYMBSA-N
• XLogP: 9.84
• TPSA: 69.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.04
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-phenyl-5-[4-[2-[[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of (5R,6S)-6-phenyl-5-[4-[2-[[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 177266652) is (5R,6S)-6-phenyl-5-[4-[2-[[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for (5R,6S)-6-phenyl-5-[4-[2-[[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for (5R,6S)-6-phenyl-5-[4-[2-[[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is Cc1sc2c(c1C)C(c1ccc(CN3CC4(CCN(c5ccc(C6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)C3)cc1)=N[C@@H](C)c1nnc(C)n1-2.

What is the InChIKey of (5R,6S)-6-phenyl-5-[4-[2-[[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is LYEDWWMQIAXUGF-IQTLQYMBSA-N. The full InChI is InChI=1S/C48H50N6OS/c1-30-32(3)56-47-43(30)45(49-31(2)46-51-50-33(4)54(46)47)37-12-10-34(11-13-37)27-52-28-48(29-52)22-24-53(25-23-48)39-17-14-36(15-18-39)44-41(35-8-6-5-7-9-35)20-16-38-26-40(55)19-21-42(38)44/h5-15,17-19,21,26,31,41,44,55H,16,20,22-25,27-29H2,1-4H3/t31-,41+,44?/m0/s1.

What are the key properties of (5R,6S)-6-phenyl-5-[4-[2-[[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

(5R,6S)-6-phenyl-5-[4-[2-[[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 759.04 g/mol, XLogP of 9.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-phenyl-5-[4-[2-[[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 177266652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).