(3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]-5-methylphenyl]-3a,4,4,8b-tetramethylindeno[2,1-d][1,3]thiazole

C51H50N4S — CID 170933467

About (3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]-5-methylphenyl]-3a,4,4,8b-tetramethylindeno[2,1-d][1,3]thiazole

(3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]-5-methylphenyl]-3a,4,4,8b-tetramethylindeno[2,1-d][1,3]thiazole (PubChem CID 170933467) has the molecular formula C51H50N4S and a molecular weight of 751.06 g/mol. Its IUPAC name is (3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]-5-methylphenyl]-3a,4,4,8b-tetramethylindeno[2,1-d][1,3]thiazole.

Molecular Properties

• Compound Name: (3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]-5-methylphenyl]-3a,4,4,8b-tetramethylindeno[2,1-d][1,3]thiazole
• PubChem CID: 170933467
• Molecular Formula: C51H50N4S
• Molecular Weight: 751.06 g/mol
• Exact Mass: 750.38
• IUPAC Name: (3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]-5-methylphenyl]-3a,4,4,8b-tetramethylindeno[2,1-d][1,3]thiazole
• SMILES: Cc1cc(C2=N[C@]3(C)C(C)(C)c4ccccc4[C@]3(C)S2)cc(N2c3ccccc3C(C)(C)c3cc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4cc32)c1
• InChI: InChI=1S/C51H50N4S/c1-31-25-32(46-53-51(10)49(7,8)37-18-12-13-19-38(37)50(51,9)56-46)27-34(26-31)54-42-22-16-14-20-39(42)48(5,6)40-29-36-35-17-11-15-21-41(35)55(43(36)30-44(40)54)45-28-33(23-24-52-45)47(2,3)4/h11-30H,1-10H3/t50-,51+/m0/s1
• InChIKey: SUIHROWNPUEBQV-OKPYTHRESA-N
• XLogP: 13.35
• TPSA: 33.42 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.06
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]-5-methylphenyl]-3a,4,4,8b-tetramethylindeno[2,1-d][1,3]thiazole?

The IUPAC name of (3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]-5-methylphenyl]-3a,4,4,8b-tetramethylindeno[2,1-d][1,3]thiazole (CID 170933467) is (3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]-5-methylphenyl]-3a,4,4,8b-tetramethylindeno[2,1-d][1,3]thiazole.

What is the SMILES notation for (3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]-5-methylphenyl]-3a,4,4,8b-tetramethylindeno[2,1-d][1,3]thiazole?

The canonical SMILES for (3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]-5-methylphenyl]-3a,4,4,8b-tetramethylindeno[2,1-d][1,3]thiazole is Cc1cc(C2=N[C@]3(C)C(C)(C)c4ccccc4[C@]3(C)S2)cc(N2c3ccccc3C(C)(C)c3cc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4cc32)c1.

What is the InChIKey of (3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]-5-methylphenyl]-3a,4,4,8b-tetramethylindeno[2,1-d][1,3]thiazole?

The InChIKey is SUIHROWNPUEBQV-OKPYTHRESA-N. The full InChI is InChI=1S/C51H50N4S/c1-31-25-32(46-53-51(10)49(7,8)37-18-12-13-19-38(37)50(51,9)56-46)27-34(26-31)54-42-22-16-14-20-39(42)48(5,6)40-29-36-35-17-11-15-21-41(35)55(43(36)30-44(40)54)45-28-33(23-24-52-45)47(2,3)4/h11-30H,1-10H3/t50-,51+/m0/s1.

What are the key properties of (3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]-5-methylphenyl]-3a,4,4,8b-tetramethylindeno[2,1-d][1,3]thiazole?

(3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]-5-methylphenyl]-3a,4,4,8b-tetramethylindeno[2,1-d][1,3]thiazole has a molecular weight of 751.06 g/mol, XLogP of 13.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl]-5-methylphenyl]-3a,4,4,8b-tetramethylindeno[2,1-d][1,3]thiazole is sourced from PubChem (CID 170933467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).