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

C37H42N10O3 — CID 157121871

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

(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[7-(6-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 157121871) has the molecular formula C37H42N10O3 and a molecular weight of 674.81 g/mol. Its IUPAC name is (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[7-(6-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

• Compound Name: (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[7-(6-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one
• PubChem CID: 157121871
• Molecular Formula: C37H42N10O3
• Molecular Weight: 674.81 g/mol
• Exact Mass: 674.34
• IUPAC Name: (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[7-(6-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one
• SMILES: CC(C)Oc1ccc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CCN(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)nc32)cn1
• InChI: InChI=1S/C37H42N10O3/c1-25(2)50-31-11-7-27(20-38-31)33-34-28(21-39-33)6-10-30(41-34)47-15-13-37(36(47)49)12-14-44(23-37)22-32(48)46-18-16-45(17-19-46)29-8-4-26(5-9-29)35-40-24-43(3)42-35/h4-11,20,24-25H,12-19,21-23H2,1-3H3/t37-/m0/s1
• InChIKey: JWMPPUHAGXMFCR-QNGWXLTQSA-N
• XLogP: 3.19
• TPSA: 125.18 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.81
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[7-(6-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 157121871) is (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[7-(6-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one.

What is the SMILES notation for (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[7-(6-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one?

The canonical SMILES for (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[7-(6-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one is CC(C)Oc1ccc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CCN(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)nc32)cn1.

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

The InChIKey is JWMPPUHAGXMFCR-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H42N10O3/c1-25(2)50-31-11-7-27(20-38-31)33-34-28(21-39-33)6-10-30(41-34)47-15-13-37(36(47)49)12-14-44(23-37)22-32(48)46-18-16-45(17-19-46)29-8-4-26(5-9-29)35-40-24-43(3)42-35/h4-11,20,24-25H,12-19,21-23H2,1-3H3/t37-/m0/s1.

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

(5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[7-(6-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 674.81 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-2-[7-(6-propan-2-yloxy-3-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 157121871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).