(5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-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

C35H39N11O3S — CID 154586790

About (5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-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-amino-6-(6-cyclobutyloxypyridine-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 154586790) has the molecular formula C35H39N11O3S and a molecular weight of 693.84 g/mol. Its IUPAC name is (5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-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-amino-6-(6-cyclobutyloxypyridine-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: 154586790
• Molecular Formula: C35H39N11O3S
• Molecular Weight: 693.84 g/mol
• Exact Mass: 693.30
• IUPAC Name: (5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-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(OC2CCC2)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ncc(-c6ncn(C)n6)s5)CC4)C3)C2=O)ccc1N
• InChI: InChI=1S/C35H39N11O3S/c1-43-21-40-32(42-43)26-18-39-33(50-26)22-9-13-45(14-10-22)29(47)19-44-15-11-35(20-44)12-16-46(34(35)48)27-7-6-25(36)31(41-27)30(37)23-5-8-28(38-17-23)49-24-3-2-4-24/h5-9,17-18,21,24,37H,2-4,10-16,19-20,36H2,1H3/b37-30+/t35-/m0/s1
• InChIKey: SQGARYJLCYERLV-OADMRALLSA-N
• XLogP: 3.40
• TPSA: 172.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.84
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-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-amino-6-(6-cyclobutyloxypyridine-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 154586790) is (5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-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-amino-6-(6-cyclobutyloxypyridine-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-amino-6-(6-cyclobutyloxypyridine-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(OC2CCC2)nc1)c1nc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ncc(-c6ncn(C)n6)s5)CC4)C3)C2=O)ccc1N.

What is the InChIKey of (5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-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 SQGARYJLCYERLV-OADMRALLSA-N. The full InChI is InChI=1S/C35H39N11O3S/c1-43-21-40-32(42-43)26-18-39-33(50-26)22-9-13-45(14-10-22)29(47)19-44-15-11-35(20-44)12-16-46(34(35)48)27-7-6-25(36)31(41-27)30(37)23-5-8-28(38-17-23)49-24-3-2-4-24/h5-9,17-18,21,24,37H,2-4,10-16,19-20,36H2,1H3/b37-30+/t35-/m0/s1.

What are the key properties of (5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-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-amino-6-(6-cyclobutyloxypyridine-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 693.84 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[5-amino-6-(6-cyclobutyloxypyridine-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 154586790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).