3-[4-[4-[11-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]-10-oxoundecyl]piperazin-1-yl]anilino]piperidine-2,6-dione

C43H58N8O6 — CID 165061229

IUPAC3-[4-[4-[11-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]-10-oxoundecyl]piperazin-1-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3c2cnn3C)cc(OC)c1CNCC(=O)CCCCCCCCCN1CCN(c2ccc(NC3CCC(=O)NC3=O)cc2)CC1
InChIInChI=1S/C43H58N8O6/c1-48-29-36(34-28-45-49(2)41(34)43(48)55)30-24-38(56-3)35(39(25-30)57-4)27-44-26-33(52)12-10-8-6-5-7-9-11-19-50-20-22-51(23-21-50)32-15-13-31(14-16-32)46-37-17-18-40(53)47-42(37)54/h13-16,24-25,28-29,37,44,46H,5-12,17-23,26-27H2,1-4H3,(H,47,53,54)
InChIKeyYQAAEUJUJGUJMF-UHFFFAOYSA-N
MW782.99 g/mol
LogP4.78
Rot. Bonds20

About 3-[4-[4-[11-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]-10-oxoundecyl]piperazin-1-yl]anilino]piperidine-2,6-dione

3-[4-[4-[11-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]-10-oxoundecyl]piperazin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 165061229) has the molecular formula C43H58N8O6 and a molecular weight of 782.99 g/mol. Its IUPAC name is 3-[4-[4-[11-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]-10-oxoundecyl]piperazin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[11-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]-10-oxoundecyl]piperazin-1-yl]anilino]piperidine-2,6-dione
PubChem CID165061229
Molecular FormulaC43H58N8O6
Molecular Weight782.99 g/mol
Exact Mass782.45
IUPAC Name3-[4-[4-[11-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]-10-oxoundecyl]piperazin-1-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3c2cnn3C)cc(OC)c1CNCC(=O)CCCCCCCCCN1CCN(c2ccc(NC3CCC(=O)NC3=O)cc2)CC1
InChIInChI=1S/C43H58N8O6/c1-48-29-36(34-28-45-49(2)41(34)43(48)55)30-24-38(56-3)35(39(25-30)57-4)27-44-26-33(52)12-10-8-6-5-7-9-11-19-50-20-22-51(23-21-50)32-15-13-31(14-16-32)46-37-17-18-40(53)47-42(37)54/h13-16,24-25,28-29,37,44,46H,5-12,17-23,26-27H2,1-4H3,(H,47,53,54)
InChIKeyYQAAEUJUJGUJMF-UHFFFAOYSA-N
XLogP4.78
TPSA152.06 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.99
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[4-[11-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]-10-oxoundecyl]piperazin-1-yl]anilino]piperidine-2,6-dione with MolForge

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Related Compounds

3-[4-[1-[6-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione
CID 164720212
2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-N-[1-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-6-oxohexanoyl]piperidin-4-yl]acetamide
CID 166729660
2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-N-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 166729545
[1-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-4-yl] 4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazine-1-carboxylate
CID 164719735
3-[4-[1-[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]acetyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione
CID 166730117
2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-N-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidin-1-yl]octyl]acetamide
CID 166730116
3-[4-[4-[[4-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]phenyl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione
CID 164962924
3-[4-[4-[1-[[2-fluoro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
CID 158176327
2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methylamino]-N-[1-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-8-oxooctanoyl]piperidin-4-yl]acetamide
CID 165067399
3-[4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione
CID 164719886
(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
4-[4-[1-[4-[4-[3-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-2-oxopropyl]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione
CID 165067397

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[11-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]-10-oxoundecyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[11-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]-10-oxoundecyl]piperazin-1-yl]anilino]piperidine-2,6-dione (CID 165061229) is 3-[4-[4-[11-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]-10-oxoundecyl]piperazin-1-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[11-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]-10-oxoundecyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[11-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]-10-oxoundecyl]piperazin-1-yl]anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3c2cnn3C)cc(OC)c1CNCC(=O)CCCCCCCCCN1CCN(c2ccc(NC3CCC(=O)NC3=O)cc2)CC1.
What is the InChIKey of 3-[4-[4-[11-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]-10-oxoundecyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
The InChIKey is YQAAEUJUJGUJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N8O6/c1-48-29-36(34-28-45-49(2)41(34)43(48)55)30-24-38(56-3)35(39(25-30)57-4)27-44-26-33(52)12-10-8-6-5-7-9-11-19-50-20-22-51(23-21-50)32-15-13-31(14-16-32)46-37-17-18-40(53)47-42(37)54/h13-16,24-25,28-29,37,44,46H,5-12,17-23,26-27H2,1-4H3,(H,47,53,54).
What are the key properties of 3-[4-[4-[11-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]-10-oxoundecyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
3-[4-[4-[11-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]-10-oxoundecyl]piperazin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 782.99 g/mol, XLogP of 4.78, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[11-[[4-(1,6-dimethyl-7-oxopyrazolo[5,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methylamino]-10-oxoundecyl]piperazin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 165061229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).