(5S)-2-[7-(5-cyclopropyloxy-6-methoxy-2-pyridinyl)-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

C39H41N9O4 — CID 160831551

About (5S)-2-[7-(5-cyclopropyloxy-6-methoxy-2-pyridinyl)-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-(5-cyclopropyloxy-6-methoxy-2-pyridinyl)-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 160831551) has the molecular formula C39H41N9O4 and a molecular weight of 699.82 g/mol. Its IUPAC name is (5S)-2-[7-(5-cyclopropyloxy-6-methoxy-2-pyridinyl)-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-(5-cyclopropyloxy-6-methoxy-2-pyridinyl)-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: 160831551
• Molecular Formula: C39H41N9O4
• Molecular Weight: 699.82 g/mol
• Exact Mass: 699.33
• IUPAC Name: (5S)-2-[7-(5-cyclopropyloxy-6-methoxy-2-pyridinyl)-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: COc1nc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)nc32)ccc1OC1CC1
• InChI: InChI=1S/C39H41N9O4/c1-45-24-41-36(44-45)27-5-3-25(4-6-27)26-13-17-47(18-14-26)33(49)22-46-19-15-39(23-46)16-20-48(38(39)50)32-12-7-28-21-40-35(34(28)43-32)30-10-11-31(37(42-30)51-2)52-29-8-9-29/h3-7,10-13,24,29H,8-9,14-23H2,1-2H3/t39-/m0/s1
• InChIKey: SGWBDPJUNZEIKH-KDXMTYKHSA-N
• XLogP: 3.92
• TPSA: 131.17 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.82
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[7-(5-cyclopropyloxy-6-methoxy-2-pyridinyl)-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-(5-cyclopropyloxy-6-methoxy-2-pyridinyl)-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 160831551) is (5S)-2-[7-(5-cyclopropyloxy-6-methoxy-2-pyridinyl)-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-(5-cyclopropyloxy-6-methoxy-2-pyridinyl)-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-(5-cyclopropyloxy-6-methoxy-2-pyridinyl)-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 COc1nc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)nc32)ccc1OC1CC1.

What is the InChIKey of (5S)-2-[7-(5-cyclopropyloxy-6-methoxy-2-pyridinyl)-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 SGWBDPJUNZEIKH-KDXMTYKHSA-N. The full InChI is InChI=1S/C39H41N9O4/c1-45-24-41-36(44-45)27-5-3-25(4-6-27)26-13-17-47(18-14-26)33(49)22-46-19-15-39(23-46)16-20-48(38(39)50)32-12-7-28-21-40-35(34(28)43-32)30-10-11-31(37(42-30)51-2)52-29-8-9-29/h3-7,10-13,24,29H,8-9,14-23H2,1-2H3/t39-/m0/s1.

What are the key properties of (5S)-2-[7-(5-cyclopropyloxy-6-methoxy-2-pyridinyl)-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-(5-cyclopropyloxy-6-methoxy-2-pyridinyl)-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 699.82 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[7-(5-cyclopropyloxy-6-methoxy-2-pyridinyl)-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 160831551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).