(5S)-2-[3-(5-methylpiperidin-3-yl)-1H-isoindol-5-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

C37H44N8O2 — CID 159560016

About (5S)-2-[3-(5-methylpiperidin-3-yl)-1H-isoindol-5-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-[3-(5-methylpiperidin-3-yl)-1H-isoindol-5-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 159560016) has the molecular formula C37H44N8O2 and a molecular weight of 632.81 g/mol. Its IUPAC name is (5S)-2-[3-(5-methylpiperidin-3-yl)-1H-isoindol-5-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-[3-(5-methylpiperidin-3-yl)-1H-isoindol-5-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: 159560016
• Molecular Formula: C37H44N8O2
• Molecular Weight: 632.81 g/mol
• Exact Mass: 632.36
• IUPAC Name: (5S)-2-[3-(5-methylpiperidin-3-yl)-1H-isoindol-5-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: CC1CNCC(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)cc32)C1
• InChI: InChI=1S/C37H44N8O2/c1-25-17-30(20-38-19-25)34-32-18-31(8-7-29(32)21-39-34)45-16-12-37(36(45)47)11-15-43(23-37)22-33(46)44-13-9-27(10-14-44)26-3-5-28(6-4-26)35-40-24-42(2)41-35/h3-9,18,24-25,30,38H,10-17,19-23H2,1-2H3/t25?,30?,37-/m0/s1
• InChIKey: GKACBTBZWQJYQA-MZCJAOCDSA-N
• XLogP: 3.78
• TPSA: 98.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.81
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[3-(5-methylpiperidin-3-yl)-1H-isoindol-5-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-[3-(5-methylpiperidin-3-yl)-1H-isoindol-5-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 159560016) is (5S)-2-[3-(5-methylpiperidin-3-yl)-1H-isoindol-5-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-[3-(5-methylpiperidin-3-yl)-1H-isoindol-5-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-[3-(5-methylpiperidin-3-yl)-1H-isoindol-5-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 CC1CNCC(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)cc32)C1.

What is the InChIKey of (5S)-2-[3-(5-methylpiperidin-3-yl)-1H-isoindol-5-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 GKACBTBZWQJYQA-MZCJAOCDSA-N. The full InChI is InChI=1S/C37H44N8O2/c1-25-17-30(20-38-19-25)34-32-18-31(8-7-29(32)21-39-34)45-16-12-37(36(45)47)11-15-43(23-37)22-33(46)44-13-9-27(10-14-44)26-3-5-28(6-4-26)35-40-24-42(2)41-35/h3-9,18,24-25,30,38H,10-17,19-23H2,1-2H3/t25?,30?,37-/m0/s1.

What are the key properties of (5S)-2-[3-(5-methylpiperidin-3-yl)-1H-isoindol-5-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-[3-(5-methylpiperidin-3-yl)-1H-isoindol-5-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 632.81 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-[3-(5-methylpiperidin-3-yl)-1H-isoindol-5-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 159560016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).