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

C33H36N10O2S — CID 159535263

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

(5S)-2-[5-methyl-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 159535263) has the molecular formula C33H36N10O2S and a molecular weight of 636.79 g/mol. Its IUPAC name is (5S)-2-[5-methyl-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

• Compound Name: (5S)-2-[5-methyl-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
• PubChem CID: 159535263
• Molecular Formula: C33H36N10O2S
• Molecular Weight: 636.79 g/mol
• Exact Mass: 636.27
• IUPAC Name: (5S)-2-[5-methyl-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
• SMILES: [H]/N=C(\c1ccc(C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ncc(-c6ncn(C)n6)s5)CC4)C3)C2=O)ccc1C
• InChI: InChI=1S/C33H36N10O2S/c1-21-4-7-26(38-29(21)28(34)24-6-5-22(2)35-16-24)43-15-11-33(32(43)45)10-14-41(19-33)18-27(44)42-12-8-23(9-13-42)31-36-17-25(46-31)30-37-20-40(3)39-30/h4-8,16-17,20,34H,9-15,18-19H2,1-3H3/b34-28+/t33-/m0/s1
• InChIKey: MDMUDUYXAXMHNV-ZQMLSRCRSA-N
• XLogP: 3.51
• TPSA: 137.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.79
LogP ≤ 5	3.51
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)-2-[5-methyl-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?

The IUPAC name of (5S)-2-[5-methyl-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 159535263) is (5S)-2-[5-methyl-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.

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

The canonical SMILES for (5S)-2-[5-methyl-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is [H]/N=C(\c1ccc(C)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ncc(-c6ncn(C)n6)s5)CC4)C3)C2=O)ccc1C.

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

The InChIKey is MDMUDUYXAXMHNV-ZQMLSRCRSA-N. The full InChI is InChI=1S/C33H36N10O2S/c1-21-4-7-26(38-29(21)28(34)24-6-5-22(2)35-16-24)43-15-11-33(32(43)45)10-14-41(19-33)18-27(44)42-12-8-23(9-13-42)31-36-17-25(46-31)30-37-20-40(3)39-30/h4-8,16-17,20,34H,9-15,18-19H2,1-3H3/b34-28+/t33-/m0/s1.

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

(5S)-2-[5-methyl-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 636.79 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[5-methyl-6-(6-methylpyridine-3-carboximidoyl)-2-pyridinyl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 159535263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).