(3S)-3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C38H46N8O6 — CID 166729949

About (3S)-3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

(3S)-3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 166729949) has the molecular formula C38H46N8O6 and a molecular weight of 710.84 g/mol. Its IUPAC name is (3S)-3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• PubChem CID: 166729949
• Molecular Formula: C38H46N8O6
• Molecular Weight: 710.84 g/mol
• Exact Mass: 710.35
• IUPAC Name: (3S)-3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)CN2CCC(c3ccc(N[C@H]4CCC(=O)NC4=O)cc3)CC2)CC1
• InChI: InChI=1S/C38H46N8O6/c1-43-21-29(28-20-39-42-36(28)38(43)50)26-18-32(51-2)30(33(19-26)52-3)22-45-14-16-46(17-15-45)35(48)23-44-12-10-25(11-13-44)24-4-6-27(7-5-24)40-31-8-9-34(47)41-37(31)49/h4-7,18-21,25,31,40H,8-17,22-23H2,1-3H3,(H,39,42)(H,41,47,49)/t31-/m0/s1
• InChIKey: VCRQEJRNGCBIFU-HKBQPEDESA-N
• XLogP: 2.69
• TPSA: 154.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.84
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 166729949) is (3S)-3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)CN2CCC(c3ccc(N[C@H]4CCC(=O)NC4=O)cc3)CC2)CC1.

What is the InChIKey of (3S)-3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The InChIKey is VCRQEJRNGCBIFU-HKBQPEDESA-N. The full InChI is InChI=1S/C38H46N8O6/c1-43-21-29(28-20-39-42-36(28)38(43)50)26-18-32(51-2)30(33(19-26)52-3)22-45-14-16-46(17-15-45)35(48)23-44-12-10-25(11-13-44)24-4-6-27(7-5-24)40-31-8-9-34(47)41-37(31)49/h4-7,18-21,25,31,40H,8-17,22-23H2,1-3H3,(H,39,42)(H,41,47,49)/t31-/m0/s1.

What are the key properties of (3S)-3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

(3S)-3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 710.84 g/mol, XLogP of 2.69, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[1-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 166729949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).