(5S)-7-[(2S)-2-hydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

C57H57N9O3 — CID 155671779

About (5S)-7-[(2S)-2-hydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-7-[(2S)-2-hydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 155671779) has the molecular formula C57H57N9O3 and a molecular weight of 916.14 g/mol. Its IUPAC name is (5S)-7-[(2S)-2-hydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

• Compound Name: (5S)-7-[(2S)-2-hydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
• PubChem CID: 155671779
• Molecular Formula: C57H57N9O3
• Molecular Weight: 916.14 g/mol
• Exact Mass: 915.46
• IUPAC Name: (5S)-7-[(2S)-2-hydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
• SMILES: CC(C)Oc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(N4CC[C@]5(CCN(C[C@H](O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)cc23)cn1
• InChI: InChI=1S/C57H57N9O3/c1-40(2)69-51-26-23-44(36-58-51)53-49-35-48(24-25-50(49)66(60-53)57(45-13-7-4-8-14-45,46-15-9-5-10-16-46)47-17-11-6-12-18-47)65-34-30-56(55(65)68)29-33-63(38-56)37-52(67)64-31-27-42(28-32-64)41-19-21-43(22-20-41)54-59-39-62(3)61-54/h4-27,35-36,39-40,52,67H,28-34,37-38H2,1-3H3/t52-,56-/m0/s1
• InChIKey: XFTVLZKPFYUGJP-ARJHVLDCSA-N
• XLogP: 9.06
• TPSA: 117.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.14
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[(2S)-2-hydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?

The IUPAC name of (5S)-7-[(2S)-2-hydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 155671779) is (5S)-7-[(2S)-2-hydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

What is the SMILES notation for (5S)-7-[(2S)-2-hydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?

The canonical SMILES for (5S)-7-[(2S)-2-hydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is CC(C)Oc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(N4CC[C@]5(CCN(C[C@H](O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)cc23)cn1.

What is the InChIKey of (5S)-7-[(2S)-2-hydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?

The InChIKey is XFTVLZKPFYUGJP-ARJHVLDCSA-N. The full InChI is InChI=1S/C57H57N9O3/c1-40(2)69-51-26-23-44(36-58-51)53-49-35-48(24-25-50(49)66(60-53)57(45-13-7-4-8-14-45,46-15-9-5-10-16-46)47-17-11-6-12-18-47)65-34-30-56(55(65)68)29-33-63(38-56)37-52(67)64-31-27-42(28-32-64)41-19-21-43(22-20-41)54-59-39-62(3)61-54/h4-27,35-36,39-40,52,67H,28-34,37-38H2,1-3H3/t52-,56-/m0/s1.

What are the key properties of (5S)-7-[(2S)-2-hydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?

(5S)-7-[(2S)-2-hydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 916.14 g/mol, XLogP of 9.06, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-[(2S)-2-hydroxy-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 155671779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).