(5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-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-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]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

C73H87N19O6 — CID 157229599

About (5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-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-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]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-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-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-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]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 157229599) has the molecular formula C73H87N19O6 and a molecular weight of 1326.63 g/mol. Its IUPAC name is (5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-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-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]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-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-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-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]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: 157229599
• Molecular Formula: C73H87N19O6
• Molecular Weight: 1326.63 g/mol
• Exact Mass: 1325.71
• IUPAC Name: (5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-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-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]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)N6CC=C(C78CC(c9ncn(C)n9)(C7)C8)CC6)C5)C4=O)nc32)cn1.CC(C)Oc1ccc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CCN(C78CC(c9ncn(C)n9)(C7)C8)CC6)C5)C4=O)nc32)cn1
• InChI: InChI=1S/C37H43N9O3.C36H44N10O3/c1-24(2)49-29-7-5-25(16-38-29)31-32-26(17-39-31)4-6-28(41-32)46-15-11-35(34(46)48)10-14-44(22-35)18-30(47)45-12-8-27(9-13-45)36-19-37(20-36,21-36)33-40-23-43(3)42-33;1-24(2)49-28-7-5-25(16-37-28)30-31-26(17-38-30)4-6-27(40-31)46-11-9-34(33(46)48)8-10-43(22-34)18-29(47)44-12-14-45(15-13-44)36-19-35(20-36,21-36)32-39-23-42(3)41-32/h4-8,16,23-24H,9-15,17-22H2,1-3H3;4-7,16,23-24H,8-15,17-22H2,1-3H3/t35-,36?,37?;34-,35?,36?/m00/s1
• InChIKey: ATYHXVDUFXHPNL-DGQXIBDPSA-N
• XLogP: 5.64
• TPSA: 247.12 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.63
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-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-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]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-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-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-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]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 157229599) is (5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-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-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]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-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-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-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]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-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-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-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]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)N6CC=C(C78CC(c9ncn(C)n9)(C7)C8)CC6)C5)C4=O)nc32)cn1.CC(C)Oc1ccc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CCN(C78CC(c9ncn(C)n9)(C7)C8)CC6)C5)C4=O)nc32)cn1.

What is the InChIKey of (5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-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-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]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 ATYHXVDUFXHPNL-DGQXIBDPSA-N. The full InChI is InChI=1S/C37H43N9O3.C36H44N10O3/c1-24(2)49-29-7-5-25(16-38-29)31-32-26(17-39-31)4-6-28(41-32)46-15-11-35(34(46)48)10-14-44(22-35)18-30(47)45-12-8-27(9-13-45)36-19-37(20-36,21-36)33-40-23-43(3)42-33;1-24(2)49-28-7-5-25(16-37-28)30-31-26(17-38-30)4-6-27(40-31)46-11-9-34(33(46)48)8-10-43(22-34)18-29(47)44-12-14-45(15-13-44)36-19-35(20-36,21-36)32-39-23-42(3)41-32/h4-8,16,23-24H,9-15,17-22H2,1-3H3;4-7,16,23-24H,8-15,17-22H2,1-3H3/t35-,36?,37?;34-,35?,36?/m00/s1.

What are the key properties of (5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-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-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]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-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-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-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]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 1326.63 g/mol, XLogP of 5.64, 16 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-[2-[4-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]-3,6-dihydro-2H-pyridin-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-[3-(1-methyl-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]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 157229599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).