methyl 4-[[2-[(2S)-5-oxo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-yl]ethylamino]methyl]benzoate

C25H33N5O3 — CID 26337158

IUPACmethyl 4-[[2-[(2S)-5-oxo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-yl]ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC[C@@H]2CCC(=O)N2C[C@@H]2CCCN(c3ncccn3)C2)cc1
InChIInChI=1S/C25H33N5O3/c1-33-24(32)21-7-5-19(6-8-21)16-26-14-11-22-9-10-23(31)30(22)18-20-4-2-15-29(17-20)25-27-12-3-13-28-25/h3,5-8,12-13,20,22,26H,2,4,9-11,14-18H2,1H3/t20-,22+/m1/s1
InChIKeyPAQHPFUBBMWNOF-IRLDBZIGSA-N
MW451.57 g/mol
LogP2.65
Rot. Bonds9

About methyl 4-[[2-[(2S)-5-oxo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-yl]ethylamino]methyl]benzoate

methyl 4-[[2-[(2S)-5-oxo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-yl]ethylamino]methyl]benzoate (PubChem CID 26337158) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is methyl 4-[[2-[(2S)-5-oxo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-yl]ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2S)-5-oxo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-yl]ethylamino]methyl]benzoate
PubChem CID26337158
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Namemethyl 4-[[2-[(2S)-5-oxo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-yl]ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC[C@@H]2CCC(=O)N2C[C@@H]2CCCN(c3ncccn3)C2)cc1
InChIInChI=1S/C25H33N5O3/c1-33-24(32)21-7-5-19(6-8-21)16-26-14-11-22-9-10-23(31)30(22)18-20-4-2-15-29(17-20)25-27-12-3-13-28-25/h3,5-8,12-13,20,22,26H,2,4,9-11,14-18H2,1H3/t20-,22+/m1/s1
InChIKeyPAQHPFUBBMWNOF-IRLDBZIGSA-N
XLogP2.65
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[(2S)-5-oxo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-yl]ethylamino]methyl]benzoate with MolForge

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Related Compounds

(5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one
CID 26340358
methyl 4-[[2-[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 26344788
methyl 4-[[2-[(2S)-1-(2-methylsulfanylethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 26337815
methyl 4-[[2-[1-(3,4-dihydro-2H-chromen-2-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 74501429
methyl 4-[[2-[(2R)-1-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 26356113
methyl 4-[[2-[(2S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 42237194
methyl 4-[[2-[(2S)-5-oxo-1-[[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]pyrrolidin-2-yl]ethylamino]methyl]benzoate
CID 98253467
N-[2-(1-pyrimidin-2-ylpiperidin-3-yl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide
CID 155964517
2-(1-pyrimidin-2-ylpiperidin-3-yl)acetic acid
CID 62690962
methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate
CID 60767010
N-[(4-methoxyphenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3221424
5-[2-[(4-methoxyphenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one
CID 45182199

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2S)-5-oxo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-yl]ethylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[(2S)-5-oxo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-yl]ethylamino]methyl]benzoate (CID 26337158) is methyl 4-[[2-[(2S)-5-oxo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-yl]ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[(2S)-5-oxo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-yl]ethylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[(2S)-5-oxo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-yl]ethylamino]methyl]benzoate is COC(=O)c1ccc(CNCC[C@@H]2CCC(=O)N2C[C@@H]2CCCN(c3ncccn3)C2)cc1.
What is the InChIKey of methyl 4-[[2-[(2S)-5-oxo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-yl]ethylamino]methyl]benzoate?
The InChIKey is PAQHPFUBBMWNOF-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-33-24(32)21-7-5-19(6-8-21)16-26-14-11-22-9-10-23(31)30(22)18-20-4-2-15-29(17-20)25-27-12-3-13-28-25/h3,5-8,12-13,20,22,26H,2,4,9-11,14-18H2,1H3/t20-,22+/m1/s1.
What are the key properties of methyl 4-[[2-[(2S)-5-oxo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-yl]ethylamino]methyl]benzoate?
methyl 4-[[2-[(2S)-5-oxo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-yl]ethylamino]methyl]benzoate has a molecular weight of 451.57 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2S)-5-oxo-1-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-yl]ethylamino]methyl]benzoate is sourced from PubChem (CID 26337158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).