N-[4-[2-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide

C49H57N9O7 — CID 166634927

IUPACN-[4-[2-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C(=O)CCCCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)cc4OC)nc32)CC1
InChIInChI=1S/C49H57N9O7/c1-4-42(59)51-33-15-17-34(18-16-33)58-45(62)27-31(2)37-29-50-49(54-46(37)58)52-39-20-19-35(28-41(39)65-3)55-23-25-56(26-24-55)44(61)14-9-7-5-6-8-11-32-12-10-13-36-38(32)30-57(48(36)64)40-21-22-43(60)53-47(40)63/h10,12-13,19-20,27-29,33-34,40H,4-7,9,14-18,21-26,30H2,1-3H3,(H,51,59)(H,50,52,54)(H,53,60,63)
InChIKeyQEDFXQXPBXHVGU-UHFFFAOYSA-N
MW884.05 g/mol
LogP5.27
Rot. Bonds13

About N-[4-[2-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide

N-[4-[2-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide (PubChem CID 166634927) has the molecular formula C49H57N9O7 and a molecular weight of 884.05 g/mol. Its IUPAC name is N-[4-[2-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide
PubChem CID166634927
Molecular FormulaC49H57N9O7
Molecular Weight884.05 g/mol
Exact Mass883.44
IUPAC NameN-[4-[2-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C(=O)CCCCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)cc4OC)nc32)CC1
InChIInChI=1S/C49H57N9O7/c1-4-42(59)51-33-15-17-34(18-16-33)58-45(62)27-31(2)37-29-50-49(54-46(37)58)52-39-20-19-35(28-41(39)65-3)55-23-25-56(26-24-55)44(61)14-9-7-5-6-8-11-32-12-10-13-36-38(32)30-57(48(36)64)40-21-22-43(60)53-47(40)63/h10,12-13,19-20,27-29,33-34,40H,4-7,9,14-18,21-26,30H2,1-3H3,(H,51,59)(H,50,52,54)(H,53,60,63)
InChIKeyQEDFXQXPBXHVGU-UHFFFAOYSA-N
XLogP5.27
TPSA188.17 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.05
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[4-[2-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide with MolForge

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Related Compounds

N-[4-[2-[4-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]hex-5-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide
CID 163322042
3-[7-[7-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 163282738
3-[7-[6-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hex-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155680148
2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-N-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hex-5-ynyl]acetamide
CID 155680138
3-[7-[7-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-7-oxoheptyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175210173
3-[7-[[4-[11-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2,11-dioxoundecoxy]-3,5-dimethoxyphenyl]diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164976690
3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153351399
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoxy]ethylamino]cyclohexyl]-3-methoxybenzamide
CID 156883119
11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoic acid
CID 155195041
3-[7-[[2-[4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155142502
3-[7-[10-[3-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]dec-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 163296758
4-[11-[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-11-oxoundecyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 153351436

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide?
The IUPAC name of N-[4-[2-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide (CID 166634927) is N-[4-[2-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide.
What is the SMILES notation for N-[4-[2-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide?
The canonical SMILES for N-[4-[2-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide is CCC(=O)NC1CCC(n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C(=O)CCCCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)cc4OC)nc32)CC1.
What is the InChIKey of N-[4-[2-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide?
The InChIKey is QEDFXQXPBXHVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57N9O7/c1-4-42(59)51-33-15-17-34(18-16-33)58-45(62)27-31(2)37-29-50-49(54-46(37)58)52-39-20-19-35(28-41(39)65-3)55-23-25-56(26-24-55)44(61)14-9-7-5-6-8-11-32-12-10-13-36-38(32)30-57(48(36)64)40-21-22-43(60)53-47(40)63/h10,12-13,19-20,27-29,33-34,40H,4-7,9,14-18,21-26,30H2,1-3H3,(H,51,59)(H,50,52,54)(H,53,60,63).
What are the key properties of N-[4-[2-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide?
N-[4-[2-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide has a molecular weight of 884.05 g/mol, XLogP of 5.27, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide is sourced from PubChem (CID 166634927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).