(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-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-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

C113H126N28O9 — CID 157121869

About (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-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-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

(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-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-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 157121869) has the molecular formula C113H126N28O9 and a molecular weight of 2020.44 g/mol. Its IUPAC name is (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-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-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: (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-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-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: 157121869
• Molecular Formula: C113H126N28O9
• Molecular Weight: 2020.44 g/mol
• Exact Mass: 2019.03
• IUPAC Name: (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-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-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)N6CCN(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)cc32)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/C38H43N9O3.C38H41N9O3.C37H42N10O3/c1-26(2)50-33-11-7-29(22-39-33)35-32-20-31(10-6-28(32)21-40-35)47-15-13-38(37(47)49)12-14-44(24-38)23-34(48)46-18-16-45(17-19-46)30-8-4-27(5-9-30)36-41-25-43(3)42-36;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/h4-11,20,22,25-26H,12-19,21,23-24H2,1-3H3;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: AIBJWAGBARBGEH-XNGTZZNQSA-N
• XLogP: 11.14
• TPSA: 359.41 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2020.44
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of (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-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-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 (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-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-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 157121869) is (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-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-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 (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-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-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 (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-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-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)N6CCN(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)cc32)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 (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-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-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 AIBJWAGBARBGEH-XNGTZZNQSA-N. The full InChI is InChI=1S/C38H43N9O3.C38H41N9O3.C37H42N10O3/c1-26(2)50-33-11-7-29(22-39-33)35-32-20-31(10-6-28(32)21-40-35)47-15-13-38(37(47)49)12-14-44(24-38)23-34(48)46-18-16-45(17-19-46)30-8-4-27(5-9-30)36-41-25-43(3)42-36;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/h4-11,20,22,25-26H,12-19,21,23-24H2,1-3H3;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 (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-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-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?

(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-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-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 2020.44 g/mol, XLogP of 11.14, 24 rotatable bonds, 0 hydrogen bond donors, and 31 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]-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-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-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 157121869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).