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

C41H46N8O3 — CID 159146808

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

(5S)-7-[2-oxo-2-[4-[4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 159146808) has the molecular formula C41H46N8O3 and a molecular weight of 698.87 g/mol. Its IUPAC name is (5S)-7-[2-oxo-2-[4-[4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

• Compound Name: (5S)-7-[2-oxo-2-[4-[4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
• PubChem CID: 159146808
• Molecular Formula: C41H46N8O3
• Molecular Weight: 698.87 g/mol
• Exact Mass: 698.37
• IUPAC Name: (5S)-7-[2-oxo-2-[4-[4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
• SMILES: CCCn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7c(c6)C(c6ccc(OC(C)C)nc6)=NC7)C5=O)C4)CC3)cc2)n1
• InChI: InChI=1S/C41H46N8O3/c1-4-17-48-27-44-39(45-48)31-7-5-29(6-8-31)30-13-18-47(19-14-30)37(50)25-46-20-15-41(26-46)16-21-49(40(41)51)34-11-9-32-23-43-38(35(32)22-34)33-10-12-36(42-24-33)52-28(2)3/h5-13,22,24,27-28H,4,14-21,23,25-26H2,1-3H3/t41-/m0/s1
• InChIKey: VIEAPFFMSYOIKN-RWYGWLOXSA-N
• XLogP: 5.63
• TPSA: 109.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.87
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (5S)-7-[2-oxo-2-[4-[4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 159146808) is (5S)-7-[2-oxo-2-[4-[4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

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

The canonical SMILES for (5S)-7-[2-oxo-2-[4-[4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is CCCn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7c(c6)C(c6ccc(OC(C)C)nc6)=NC7)C5=O)C4)CC3)cc2)n1.

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

The InChIKey is VIEAPFFMSYOIKN-RWYGWLOXSA-N. The full InChI is InChI=1S/C41H46N8O3/c1-4-17-48-27-44-39(45-48)31-7-5-29(6-8-31)30-13-18-47(19-14-30)37(50)25-46-20-15-41(26-46)16-21-49(40(41)51)34-11-9-32-23-43-38(35(32)22-34)33-10-12-36(42-24-33)52-28(2)3/h5-13,22,24,27-28H,4,14-21,23,25-26H2,1-3H3/t41-/m0/s1.

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

(5S)-7-[2-oxo-2-[4-[4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 698.87 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-[2-oxo-2-[4-[4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 159146808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).