(5S)-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxolan-2-yl)indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one

C34H38N8O3 — CID 172732072

About (5S)-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxolan-2-yl)indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxolan-2-yl)indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 172732072) has the molecular formula C34H38N8O3 and a molecular weight of 606.73 g/mol. Its IUPAC name is (5S)-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxolan-2-yl)indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

• Compound Name: (5S)-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxolan-2-yl)indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one
• PubChem CID: 172732072
• Molecular Formula: C34H38N8O3
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.31
• IUPAC Name: (5S)-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxolan-2-yl)indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one
• SMILES: Cn1cnc(-c2ccc(C3=CCN(C(=O)CC4C[C@]5(CCNC5)C(=O)N4n4nc(C5CCCO5)c5ccccc54)CC3)cc2)n1
• InChI: InChI=1S/C34H38N8O3/c1-39-22-36-32(38-39)25-10-8-23(9-11-25)24-12-16-40(17-13-24)30(43)19-26-20-34(14-15-35-21-34)33(44)41(26)42-28-6-3-2-5-27(28)31(37-42)29-7-4-18-45-29/h2-3,5-6,8-12,22,26,29,35H,4,7,13-21H2,1H3/t26?,29?,34-/m0/s1
• InChIKey: HXVKBHDKZMRBLT-ILDZDIARSA-N
• XLogP: 3.61
• TPSA: 110.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxolan-2-yl)indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one?

The IUPAC name of (5S)-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxolan-2-yl)indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 172732072) is (5S)-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxolan-2-yl)indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one.

What is the SMILES notation for (5S)-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxolan-2-yl)indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one?

The canonical SMILES for (5S)-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxolan-2-yl)indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one is Cn1cnc(-c2ccc(C3=CCN(C(=O)CC4C[C@]5(CCNC5)C(=O)N4n4nc(C5CCCO5)c5ccccc54)CC3)cc2)n1.

What is the InChIKey of (5S)-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxolan-2-yl)indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one?

The InChIKey is HXVKBHDKZMRBLT-ILDZDIARSA-N. The full InChI is InChI=1S/C34H38N8O3/c1-39-22-36-32(38-39)25-10-8-23(9-11-25)24-12-16-40(17-13-24)30(43)19-26-20-34(14-15-35-21-34)33(44)41(26)42-28-6-3-2-5-27(28)31(37-42)29-7-4-18-45-29/h2-3,5-6,8-12,22,26,29,35H,4,7,13-21H2,1H3/t26?,29?,34-/m0/s1.

What are the key properties of (5S)-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxolan-2-yl)indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one?

(5S)-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxolan-2-yl)indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 606.73 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(oxolan-2-yl)indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 172732072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).