bis((5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-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-[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

C113H124N28O9 — CID 157465020

About bis((5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-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-[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

bis((5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-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-[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 157465020) has the molecular formula C113H124N28O9 and a molecular weight of 2018.42 g/mol. Its IUPAC name is bis((5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-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-[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: bis((5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-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-[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: 157465020
• Molecular Formula: C113H124N28O9
• Molecular Weight: 2018.42 g/mol
• Exact Mass: 2017.01
• IUPAC Name: bis((5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-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-[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)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)nc32)cn1.CC(C)Oc1ccc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)nc32)cn1.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/2C38H41N9O3.C37H42N10O3/c2*1-25(2)50-32-11-9-29(20-39-32)34-35-30(21-40-34)8-10-31(42-35)47-19-15-38(37(47)49)14-18-45(23-38)22-33(48)46-16-12-27(13-17-46)26-4-6-28(7-5-26)36-41-24-44(3)43-36;1-25(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/h2*4-12,20,24-25H,13-19,21-23H2,1-3H3;4-11,20,24-25H,12-19,21-23H2,1-3H3/t2*38-;37-/m000/s1
• InChIKey: BUJFVIKUHHXJDO-XNGTZZNQSA-N
• XLogP: 11.50
• TPSA: 369.06 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2018.42
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of bis((5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-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-[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 bis((5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-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-[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 157465020) is bis((5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-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-[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 bis((5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-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-[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 bis((5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-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-[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)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)nc32)cn1.CC(C)Oc1ccc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)nc32)cn1.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 bis((5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-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-[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 BUJFVIKUHHXJDO-XNGTZZNQSA-N. The full InChI is InChI=1S/2C38H41N9O3.C37H42N10O3/c2*1-25(2)50-32-11-9-29(20-39-32)34-35-30(21-40-34)8-10-31(42-35)47-19-15-38(37(47)49)14-18-45(23-38)22-33(48)46-16-12-27(13-17-46)26-4-6-28(7-5-26)36-41-24-44(3)43-36;1-25(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/h2*4-12,20,24-25H,13-19,21-23H2,1-3H3;4-11,20,24-25H,12-19,21-23H2,1-3H3/t2*38-;37-/m000/s1.

What are the key properties of bis((5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-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-[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?

bis((5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-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-[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 2018.42 g/mol, XLogP of 11.50, 24 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for bis((5S)-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-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-[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 157465020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).