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

C52H52N6O2S — CID 177266686

IUPAC(5R,6S)-6-phenyl-5-[4-[2-[[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCc1sc2c(c1C)C(c1ccc(CC3CC4(CCN(c5ccc(C6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)C3)cc1)=NC(Cc1ncco1)c1nnc(C)n1-2
InChIInChI=1S/C52H52N6O2S/c1-32-33(2)61-51-47(32)49(54-45(29-46-53-23-26-60-46)50-56-55-34(3)58(50)51)39-11-9-35(10-12-39)27-36-30-52(31-36)21-24-57(25-22-52)41-16-13-38(14-17-41)48-43(37-7-5-4-6-8-37)19-15-40-28-42(59)18-20-44(40)48/h4-14,16-18,20,23,26,28,36,43,45,48,59H,15,19,21-22,24-25,27,29-31H2,1-3H3/t43-,45?,48?/m1/s1
InChIKeyLQWNBRMATMWNQB-BBIHEQADSA-N
MW825.09 g/mol
LogP11.18
Rot. Bonds8

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

(5R,6S)-6-phenyl-5-[4-[2-[[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 177266686) has the molecular formula C52H52N6O2S and a molecular weight of 825.09 g/mol. Its IUPAC name is (5R,6S)-6-phenyl-5-[4-[2-[[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[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-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID177266686
Molecular FormulaC52H52N6O2S
Molecular Weight825.09 g/mol
Exact Mass824.39
IUPAC Name(5R,6S)-6-phenyl-5-[4-[2-[[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCc1sc2c(c1C)C(c1ccc(CC3CC4(CCN(c5ccc(C6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)C3)cc1)=NC(Cc1ncco1)c1nnc(C)n1-2
InChIInChI=1S/C52H52N6O2S/c1-32-33(2)61-51-47(32)49(54-45(29-46-53-23-26-60-46)50-56-55-34(3)58(50)51)39-11-9-35(10-12-39)27-36-30-52(31-36)21-24-57(25-22-52)41-16-13-38(14-17-41)48-43(37-7-5-4-6-8-37)19-15-40-28-42(59)18-20-44(40)48/h4-14,16-18,20,23,26,28,36,43,45,48,59H,15,19,21-22,24-25,27,29-31H2,1-3H3/t43-,45?,48?/m1/s1
InChIKeyLQWNBRMATMWNQB-BBIHEQADSA-N
XLogP11.18
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.09
LogP ≤ 511.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5R,6S)-6-phenyl-5-[4-[2-[[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-phenyl-5-[4-[2-[[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[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-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 177266686) is (5R,6S)-6-phenyl-5-[4-[2-[[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[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-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[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-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is Cc1sc2c(c1C)C(c1ccc(CC3CC4(CCN(c5ccc(C6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)C3)cc1)=NC(Cc1ncco1)c1nnc(C)n1-2.
What is the InChIKey of (5R,6S)-6-phenyl-5-[4-[2-[[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is LQWNBRMATMWNQB-BBIHEQADSA-N. The full InChI is InChI=1S/C52H52N6O2S/c1-32-33(2)61-51-47(32)49(54-45(29-46-53-23-26-60-46)50-56-55-34(3)58(50)51)39-11-9-35(10-12-39)27-36-30-52(31-36)21-24-57(25-22-52)41-16-13-38(14-17-41)48-43(37-7-5-4-6-8-37)19-15-40-28-42(59)18-20-44(40)48/h4-14,16-18,20,23,26,28,36,43,45,48,59H,15,19,21-22,24-25,27,29-31H2,1-3H3/t43-,45?,48?/m1/s1.
What are the key properties of (5R,6S)-6-phenyl-5-[4-[2-[[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
(5R,6S)-6-phenyl-5-[4-[2-[[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 825.09 g/mol, XLogP of 11.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-phenyl-5-[4-[2-[[4-[4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 177266686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).