(5S)-2-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-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

C33H34N10O3S — CID 161233689

About (5S)-2-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-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-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-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 161233689) has the molecular formula C33H34N10O3S and a molecular weight of 650.77 g/mol. Its IUPAC name is (5S)-2-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-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-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-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: 161233689
• Molecular Formula: C33H34N10O3S
• Molecular Weight: 650.77 g/mol
• Exact Mass: 650.25
• IUPAC Name: (5S)-2-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-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: COc1ccc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ncc(-c8ncn(C)n8)s7)CC6)C5)C4=O)nc32)cn1
• InChI: InChI=1S/C33H34N10O3S/c1-40-20-37-30(39-40)24-17-36-31(47-24)21-7-11-42(12-8-21)27(44)18-41-13-9-33(19-41)10-14-43(32(33)45)25-5-3-23-16-35-28(29(23)38-25)22-4-6-26(46-2)34-15-22/h3-7,15,17,20H,8-14,16,18-19H2,1-2H3/t33-/m0/s1
• InChIKey: UZBYKATWWBREIV-XIFFEERXSA-N
• XLogP: 2.83
• TPSA: 134.83 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.77
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-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-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-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 161233689) is (5S)-2-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-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-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-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-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-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 COc1ccc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ncc(-c8ncn(C)n8)s7)CC6)C5)C4=O)nc32)cn1.

What is the InChIKey of (5S)-2-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-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 UZBYKATWWBREIV-XIFFEERXSA-N. The full InChI is InChI=1S/C33H34N10O3S/c1-40-20-37-30(39-40)24-17-36-31(47-24)21-7-11-42(12-8-21)27(44)18-41-13-9-33(19-41)10-14-43(32(33)45)25-5-3-23-16-35-28(29(23)38-25)22-4-6-26(46-2)34-15-22/h3-7,15,17,20H,8-14,16,18-19H2,1-2H3/t33-/m0/s1.

What are the key properties of (5S)-2-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-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-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-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 650.77 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[7-(6-methoxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-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 161233689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).