(5S)-7-[2-[4-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[5-methyl-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one

C36H41N9O3S — CID 147142263

About (5S)-7-[2-[4-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[5-methyl-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-7-[2-[4-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[5-methyl-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 147142263) has the molecular formula C36H41N9O3S and a molecular weight of 679.85 g/mol. Its IUPAC name is (5S)-7-[2-[4-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[5-methyl-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

• Compound Name: (5S)-7-[2-[4-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[5-methyl-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one
• PubChem CID: 147142263
• Molecular Formula: C36H41N9O3S
• Molecular Weight: 679.85 g/mol
• Exact Mass: 679.31
• IUPAC Name: (5S)-7-[2-[4-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[5-methyl-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one
• SMILES: [H]/N=C(\c1ccc(OC(C)C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ncc(-c6cn(C)cn6)s5)CC4)C3)C2=O)ccc1C
• InChI: InChI=1S/C36H41N9O3S/c1-23(2)48-30-8-6-26(17-38-30)32(37)33-24(3)5-7-29(41-33)45-16-12-36(35(45)47)11-15-43(21-36)20-31(46)44-13-9-25(10-14-44)34-39-18-28(49-34)27-19-42(4)22-40-27/h5-9,17-19,22-23,37H,10-16,20-21H2,1-4H3/b37-32+/t36-/m0/s1
• InChIKey: BSIZYYDMOSPPBC-AUBITKATSA-N
• XLogP: 4.59
• TPSA: 133.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.85
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[2-[4-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[5-methyl-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one?

The IUPAC name of (5S)-7-[2-[4-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[5-methyl-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 147142263) is (5S)-7-[2-[4-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[5-methyl-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one.

What is the SMILES notation for (5S)-7-[2-[4-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[5-methyl-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one?

The canonical SMILES for (5S)-7-[2-[4-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[5-methyl-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one is [H]/N=C(\c1ccc(OC(C)C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ncc(-c6cn(C)cn6)s5)CC4)C3)C2=O)ccc1C.

What is the InChIKey of (5S)-7-[2-[4-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[5-methyl-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one?

The InChIKey is BSIZYYDMOSPPBC-AUBITKATSA-N. The full InChI is InChI=1S/C36H41N9O3S/c1-23(2)48-30-8-6-26(17-38-30)32(37)33-24(3)5-7-29(41-33)45-16-12-36(35(45)47)11-15-43(21-36)20-31(46)44-13-9-25(10-14-44)34-39-18-28(49-34)27-19-42(4)22-40-27/h5-9,17-19,22-23,37H,10-16,20-21H2,1-4H3/b37-32+/t36-/m0/s1.

What are the key properties of (5S)-7-[2-[4-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[5-methyl-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one?

(5S)-7-[2-[4-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[5-methyl-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 679.85 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-[2-[4-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[5-methyl-6-(6-propan-2-yloxypyridine-3-carboximidoyl)-2-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 147142263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).