4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]-3-methoxybenzamide

C44H58N10O5 — CID 178015506

IUPAC4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NN2CCC(N3CCC(CCNc4ccc(C5CCC(=O)NC5=O)cc4)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
InChIInChI=1S/C44H58N10O5/c1-28-43(58)51(2)37-27-46-44(49-40(37)54(28)34-6-4-5-7-34)47-36-14-10-31(26-38(36)59-3)41(56)50-53-24-19-33(20-25-53)52-22-17-29(18-23-52)16-21-45-32-11-8-30(9-12-32)35-13-15-39(55)48-42(35)57/h8-12,14,26-29,33-35,45H,4-7,13,15-25H2,1-3H3,(H,50,56)(H,46,47,49)(H,48,55,57)/t28-,35?/m1/s1
InChIKeyMEHJHDWSQZNSSI-SEZSJYDQSA-N
MW807.01 g/mol
LogP5.19
Rot. Bonds12

About 4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]-3-methoxybenzamide

4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]-3-methoxybenzamide (PubChem CID 178015506) has the molecular formula C44H58N10O5 and a molecular weight of 807.01 g/mol. Its IUPAC name is 4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]-3-methoxybenzamide
PubChem CID178015506
Molecular FormulaC44H58N10O5
Molecular Weight807.01 g/mol
Exact Mass806.46
IUPAC Name4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NN2CCC(N3CCC(CCNc4ccc(C5CCC(=O)NC5=O)cc4)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
InChIInChI=1S/C44H58N10O5/c1-28-43(58)51(2)37-27-46-44(49-40(37)54(28)34-6-4-5-7-34)47-36-14-10-31(26-38(36)59-3)41(56)50-53-24-19-33(20-25-53)52-22-17-29(18-23-52)16-21-45-32-11-8-30(9-12-32)35-13-15-39(55)48-42(35)57/h8-12,14,26-29,33-35,45H,4-7,13,15-25H2,1-3H3,(H,50,56)(H,46,47,49)(H,48,55,57)/t28-,35?/m1/s1
InChIKeyMEHJHDWSQZNSSI-SEZSJYDQSA-N
XLogP5.19
TPSA164.37 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.01
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]-3-methoxybenzamide with MolForge

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Related Compounds

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidin-1-yl]cyclohexyl]-3-methoxybenzamide
CID 171652245
4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 20761845
4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide
CID 11549087
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[(2R)-1-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]propan-2-yl]piperidin-1-yl]-3-methoxybenzamide
CID 167463239
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[7-[5-(2,6-dioxopiperidin-3-yl)pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-3-methoxybenzamide
CID 170005381
4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide
CID 25254618
4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(4-ethylpiperazin-1-yl)-3-methoxybenzamide
CID 25254941
tert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate
CID 68970010
4-[(9-cyclopentyl-5,7,8-trimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid
CID 68739870
4-[(7,7-difluoro-5-methyl-6-oxo-9-propan-2-yl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-3-methoxybenzamide
CID 167463564
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-cyclopropylpiperidin-4-yl)-3-methoxybenzamide
CID 44548616
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]pyrrolidin-1-yl]-3-methoxybenzamide
CID 167462638

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]-3-methoxybenzamide?
The IUPAC name of 4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]-3-methoxybenzamide (CID 178015506) is 4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]-3-methoxybenzamide.
What is the SMILES notation for 4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]-3-methoxybenzamide?
The canonical SMILES for 4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]-3-methoxybenzamide is COc1cc(C(=O)NN2CCC(N3CCC(CCNc4ccc(C5CCC(=O)NC5=O)cc4)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C.
What is the InChIKey of 4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]-3-methoxybenzamide?
The InChIKey is MEHJHDWSQZNSSI-SEZSJYDQSA-N. The full InChI is InChI=1S/C44H58N10O5/c1-28-43(58)51(2)37-27-46-44(49-40(37)54(28)34-6-4-5-7-34)47-36-14-10-31(26-38(36)59-3)41(56)50-53-24-19-33(20-25-53)52-22-17-29(18-23-52)16-21-45-32-11-8-30(9-12-32)35-13-15-39(55)48-42(35)57/h8-12,14,26-29,33-35,45H,4-7,13,15-25H2,1-3H3,(H,50,56)(H,46,47,49)(H,48,55,57)/t28-,35?/m1/s1.
What are the key properties of 4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]-3-methoxybenzamide?
4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]-3-methoxybenzamide has a molecular weight of 807.01 g/mol, XLogP of 5.19, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)anilino]ethyl]piperidin-1-yl]piperidin-1-yl]-3-methoxybenzamide is sourced from PubChem (CID 178015506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).