3-[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide

C45H58N10O8 — CID 176654331

IUPAC3-[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
SMILESCCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C(=O)CCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c(OC)c2)nc1NC1CCOCC1
InChIInChI=1S/C45H58N10O8/c1-3-34-42(47-29-14-23-62-24-15-29)51-43(40(49-34)41(46)58)48-30-6-9-35(37(26-30)61-2)53-16-12-31(13-17-53)52-18-20-54(21-19-52)39(57)5-4-22-63-32-7-8-33-28(25-32)27-55(45(33)60)36-10-11-38(56)50-44(36)59/h6-9,25-26,29,31,36H,3-5,10-24,27H2,1-2H3,(H2,46,58)(H2,47,48,51)(H,50,56,59)
InChIKeySSRWILOQRGLDQI-UHFFFAOYSA-N
MW867.02 g/mol
LogP3.21
Rot. Bonds15

About 3-[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide

3-[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide (PubChem CID 176654331) has the molecular formula C45H58N10O8 and a molecular weight of 867.02 g/mol. Its IUPAC name is 3-[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
PubChem CID176654331
Molecular FormulaC45H58N10O8
Molecular Weight867.02 g/mol
Exact Mass866.44
IUPAC Name3-[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
SMILESCCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C(=O)CCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c(OC)c2)nc1NC1CCOCC1
InChIInChI=1S/C45H58N10O8/c1-3-34-42(47-29-14-23-62-24-15-29)51-43(40(49-34)41(46)58)48-30-6-9-35(37(26-30)61-2)53-16-12-31(13-17-53)52-18-20-54(21-19-52)39(57)5-4-22-63-32-7-8-33-28(25-32)27-55(45(33)60)36-10-11-38(56)50-44(36)59/h6-9,25-26,29,31,36H,3-5,10-24,27H2,1-2H3,(H2,46,58)(H2,47,48,51)(H,50,56,59)
InChIKeySSRWILOQRGLDQI-UHFFFAOYSA-N
XLogP3.21
TPSA213.89 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.02
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide with MolForge

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Related Compounds

6-ethyl-3-[4-[4-[4-[5-(hydroxyamino)-5-oxopentanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 176655227
6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 157077863
6-ethyl-3-[[3-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]methyl]-5-(oxan-4-ylamino)pyrazine-2-carboxamide;6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 163487612
methyl (E)-3-[4-[[[4-[[4-[1-[4-[[3-carbamoyl-5-ethyl-6-(oxan-4-ylamino)pyrazin-2-yl]amino]-2-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]benzoyl]amino]methyl]phenyl]prop-2-enoate
CID 176655222
8-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentanoyl]piperazin-1-yl]piperidin-1-yl]-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 155388273
3-[[(4aR)-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 139575948
6-ethyl-3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(1-methylpiperidin-4-yl)amino]pyrazine-2-carboxamide
CID 66643654
3-[[(4aR)-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-yl]amino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide
CID 139575939
3-[6-[5-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 163282687
3-[3-ethyl-4-[4-[4-(trideuteriomethyl)piperazin-1-yl]piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1H-pyrazol-5-yl)pyrazine-2-carboxamide
CID 168769015
3-[6-[5-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166059080
3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1,2-oxazol-5-yl)pyrazine-2-carboxamide
CID 168769198

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 3-[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide (CID 176654331) is 3-[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide is CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C(=O)CCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.
What is the InChIKey of 3-[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide?
The InChIKey is SSRWILOQRGLDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58N10O8/c1-3-34-42(47-29-14-23-62-24-15-29)51-43(40(49-34)41(46)58)48-30-6-9-35(37(26-30)61-2)53-16-12-31(13-17-53)52-18-20-54(21-19-52)39(57)5-4-22-63-32-7-8-33-28(25-32)27-55(45(33)60)36-10-11-38(56)50-44(36)59/h6-9,25-26,29,31,36H,3-5,10-24,27H2,1-2H3,(H2,46,58)(H2,47,48,51)(H,50,56,59).
What are the key properties of 3-[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide?
3-[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide has a molecular weight of 867.02 g/mol, XLogP of 3.21, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butanoyl]piperazin-1-yl]piperidin-1-yl]-3-methoxyanilino]-6-ethyl-5-(oxan-4-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 176654331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).