4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-(3-hydroxypyrrol-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide

C43H50N10O5 — CID 175013584

IUPAC4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-(3-hydroxypyrrol-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide
SMILESCC(C)c1cnn2c(NCc3ccc(NC(=O)N4CCN(CCCCCc5cccc6c5CN([C@H]5CCC(=O)NC5=O)C6=O)CC4)cc3)cc(-n3ccc(O)c3)nc12
InChIInChI=1S/C43H50N10O5/c1-28(2)34-25-45-53-37(23-38(47-40(34)53)51-18-16-32(54)26-51)44-24-29-10-12-31(13-11-29)46-43(58)50-21-19-49(20-22-50)17-5-3-4-7-30-8-6-9-33-35(30)27-52(42(33)57)36-14-15-39(55)48-41(36)56/h6,8-13,16,18,23,25-26,28,36,44,54H,3-5,7,14-15,17,19-22,24,27H2,1-2H3,(H,46,58)(H,48,55,56)/t36-/m0/s1
InChIKeyXPWMUPYBDCQGKP-BHVANESWSA-N
MW786.94 g/mol
LogP5.28
Rot. Bonds13

About 4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-(3-hydroxypyrrol-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide

4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-(3-hydroxypyrrol-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide (PubChem CID 175013584) has the molecular formula C43H50N10O5 and a molecular weight of 786.94 g/mol. Its IUPAC name is 4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-(3-hydroxypyrrol-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-(3-hydroxypyrrol-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide
PubChem CID175013584
Molecular FormulaC43H50N10O5
Molecular Weight786.94 g/mol
Exact Mass786.40
IUPAC Name4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-(3-hydroxypyrrol-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide
SMILESCC(C)c1cnn2c(NCc3ccc(NC(=O)N4CCN(CCCCCc5cccc6c5CN([C@H]5CCC(=O)NC5=O)C6=O)CC4)cc3)cc(-n3ccc(O)c3)nc12
InChIInChI=1S/C43H50N10O5/c1-28(2)34-25-45-53-37(23-38(47-40(34)53)51-18-16-32(54)26-51)44-24-29-10-12-31(13-11-29)46-43(58)50-21-19-49(20-22-50)17-5-3-4-7-30-8-6-9-33-35(30)27-52(42(33)57)36-14-15-39(55)48-41(36)56/h6,8-13,16,18,23,25-26,28,36,44,54H,3-5,7,14-15,17,19-22,24,27H2,1-2H3,(H,46,58)(H,48,55,56)/t36-/m0/s1
InChIKeyXPWMUPYBDCQGKP-BHVANESWSA-N
XLogP5.28
TPSA169.44 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.94
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-(3-hydroxypyrrol-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide with MolForge

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Related Compounds

2-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperazin-1-yl]-N-[4-[[[5-[[(2R)-1-hydroxybutan-2-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]acetamide
CID 146396679
4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperazine-1-carboxamide
CID 146380171
2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]-N-[5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyrimidin-2-yl]acetamide
CID 153403639
5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pentanamide
CID 146396735
2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl]piperazin-1-yl]acetic acid
CID 146485105
4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]-N-methylpiperazine-1-carboxamide
CID 176977757
3-[7-(4-bromobutyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292459
3-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 131988622
3-[7-(5-iodopentyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172548311
3-[7-[5-[4-isocyano-4-(4-methoxyphenyl)piperidin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162769858
3-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butyl]piperazin-1-yl]anilino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
CID 156551480
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoic acid
CID 156735808

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-(3-hydroxypyrrol-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-(3-hydroxypyrrol-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide (CID 175013584) is 4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-(3-hydroxypyrrol-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-(3-hydroxypyrrol-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-(3-hydroxypyrrol-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide is CC(C)c1cnn2c(NCc3ccc(NC(=O)N4CCN(CCCCCc5cccc6c5CN([C@H]5CCC(=O)NC5=O)C6=O)CC4)cc3)cc(-n3ccc(O)c3)nc12.
What is the InChIKey of 4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-(3-hydroxypyrrol-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide?
The InChIKey is XPWMUPYBDCQGKP-BHVANESWSA-N. The full InChI is InChI=1S/C43H50N10O5/c1-28(2)34-25-45-53-37(23-38(47-40(34)53)51-18-16-32(54)26-51)44-24-29-10-12-31(13-11-29)46-43(58)50-21-19-49(20-22-50)17-5-3-4-7-30-8-6-9-33-35(30)27-52(42(33)57)36-14-15-39(55)48-41(36)56/h6,8-13,16,18,23,25-26,28,36,44,54H,3-5,7,14-15,17,19-22,24,27H2,1-2H3,(H,46,58)(H,48,55,56)/t36-/m0/s1.
What are the key properties of 4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-(3-hydroxypyrrol-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide?
4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-(3-hydroxypyrrol-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide has a molecular weight of 786.94 g/mol, XLogP of 5.28, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[5-(3-hydroxypyrrol-1-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 175013584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).