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

C37H38N8O3 — CID 160742473

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

(5S)-2-[7-(4-methoxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 160742473) has the molecular formula C37H38N8O3 and a molecular weight of 642.76 g/mol. Its IUPAC name is (5S)-2-[7-(4-methoxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

• Compound Name: (5S)-2-[7-(4-methoxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
• PubChem CID: 160742473
• Molecular Formula: C37H38N8O3
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.31
• IUPAC Name: (5S)-2-[7-(4-methoxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-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(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)nc32)cc1
• InChI: InChI=1S/C37H38N8O3/c1-42-24-39-35(41-42)28-5-3-25(4-6-28)26-13-17-44(18-14-26)32(46)22-43-19-15-37(23-43)16-20-45(36(37)47)31-12-9-29-21-38-33(34(29)40-31)27-7-10-30(48-2)11-8-27/h3-13,24H,14-23H2,1-2H3/t37-/m0/s1
• InChIKey: RVTOCIQVNBRUPW-QNGWXLTQSA-N
• XLogP: 3.98
• TPSA: 109.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (5S)-2-[7-(4-methoxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 160742473) is (5S)-2-[7-(4-methoxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-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-(4-methoxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?

The canonical SMILES for (5S)-2-[7-(4-methoxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-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(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)nc32)cc1.

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

The InChIKey is RVTOCIQVNBRUPW-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H38N8O3/c1-42-24-39-35(41-42)28-5-3-25(4-6-28)26-13-17-44(18-14-26)32(46)22-43-19-15-37(23-43)16-20-45(36(37)47)31-12-9-29-21-38-33(34(29)40-31)27-7-10-30(48-2)11-8-27/h3-13,24H,14-23H2,1-2H3/t37-/m0/s1.

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

(5S)-2-[7-(4-methoxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 642.76 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[7-(4-methoxyphenyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 160742473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).