methyl 5-[2-[1-(dihydroxymethyl)piperidin-4-yl]ethynyl]-2-methyl-3-[2-[(1R)-2-methylcyclopropyl]ethyl-(oxan-4-yl)amino]benzoate

C28H40N2O5 — CID 144610546

IUPACmethyl 5-[2-[1-(dihydroxymethyl)piperidin-4-yl]ethynyl]-2-methyl-3-[2-[(1R)-2-methylcyclopropyl]ethyl-(oxan-4-yl)amino]benzoate
SMILESCOC(=O)c1cc(C#CC2CCN(C(O)O)CC2)cc(N(CC[C@H]2CC2C)C2CCOCC2)c1C
InChIInChI=1S/C28H40N2O5/c1-19-16-23(19)8-13-30(24-9-14-35-15-10-24)26-18-22(17-25(20(26)2)27(31)34-3)5-4-21-6-11-29(12-7-21)28(32)33/h17-19,21,23-24,28,32-33H,6-16H2,1-3H3/t19?,23-/m0/s1
InChIKeyAPRRJNYZKKCDEQ-BVHINDKJSA-N
MW484.64 g/mol
LogP3.14
Rot. Bonds7

About methyl 5-[2-[1-(dihydroxymethyl)piperidin-4-yl]ethynyl]-2-methyl-3-[2-[(1R)-2-methylcyclopropyl]ethyl-(oxan-4-yl)amino]benzoate

methyl 5-[2-[1-(dihydroxymethyl)piperidin-4-yl]ethynyl]-2-methyl-3-[2-[(1R)-2-methylcyclopropyl]ethyl-(oxan-4-yl)amino]benzoate (PubChem CID 144610546) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is methyl 5-[2-[1-(dihydroxymethyl)piperidin-4-yl]ethynyl]-2-methyl-3-[2-[(1R)-2-methylcyclopropyl]ethyl-(oxan-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-[2-[1-(dihydroxymethyl)piperidin-4-yl]ethynyl]-2-methyl-3-[2-[(1R)-2-methylcyclopropyl]ethyl-(oxan-4-yl)amino]benzoate
PubChem CID144610546
Molecular FormulaC28H40N2O5
Molecular Weight484.64 g/mol
Exact Mass484.29
IUPAC Namemethyl 5-[2-[1-(dihydroxymethyl)piperidin-4-yl]ethynyl]-2-methyl-3-[2-[(1R)-2-methylcyclopropyl]ethyl-(oxan-4-yl)amino]benzoate
SMILESCOC(=O)c1cc(C#CC2CCN(C(O)O)CC2)cc(N(CC[C@H]2CC2C)C2CCOCC2)c1C
InChIInChI=1S/C28H40N2O5/c1-19-16-23(19)8-13-30(24-9-14-35-15-10-24)26-18-22(17-25(20(26)2)27(31)34-3)5-4-21-6-11-29(12-7-21)28(32)33/h17-19,21,23-24,28,32-33H,6-16H2,1-3H3/t19?,23-/m0/s1
InChIKeyAPRRJNYZKKCDEQ-BVHINDKJSA-N
XLogP3.14
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-[1-(oxetan-3-yl)piperidin-4-yl]ethynyl]benzamide
CID 90143767
N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide
CID 163843077
4-[2-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]ethynyl]piperidine-1-carboxylic acid
CID 90101421
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(4-methylcyclohexyl)ethynyl]benzamide
CID 158871601
methyl 5-(1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
CID 155165037
methyl 3-[ethyl(oxan-4-yl)amino]-5-(2-formylcyclopropyl)-2-methylbenzoate
CID 158612790
5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid
CID 156784024
methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)cyclobutyl]oxybenzoate
CID 146351654
methyl 3-[ethyl-(1-propan-2-ylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate
CID 70873916
3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-4-yl]ethynyl]benzaldehyde
CID 155215829
N-[[6-[(dimethyl-λ3-iodanyl)methyl]-4-methyl-2-oxo-1H-pyridin-3-yl]methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide
CID 144981269
methyl 5-(1-tert-butylazetidin-3-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
CID 70874080

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[1-(dihydroxymethyl)piperidin-4-yl]ethynyl]-2-methyl-3-[2-[(1R)-2-methylcyclopropyl]ethyl-(oxan-4-yl)amino]benzoate?
The IUPAC name of methyl 5-[2-[1-(dihydroxymethyl)piperidin-4-yl]ethynyl]-2-methyl-3-[2-[(1R)-2-methylcyclopropyl]ethyl-(oxan-4-yl)amino]benzoate (CID 144610546) is methyl 5-[2-[1-(dihydroxymethyl)piperidin-4-yl]ethynyl]-2-methyl-3-[2-[(1R)-2-methylcyclopropyl]ethyl-(oxan-4-yl)amino]benzoate.
What is the SMILES notation for methyl 5-[2-[1-(dihydroxymethyl)piperidin-4-yl]ethynyl]-2-methyl-3-[2-[(1R)-2-methylcyclopropyl]ethyl-(oxan-4-yl)amino]benzoate?
The canonical SMILES for methyl 5-[2-[1-(dihydroxymethyl)piperidin-4-yl]ethynyl]-2-methyl-3-[2-[(1R)-2-methylcyclopropyl]ethyl-(oxan-4-yl)amino]benzoate is COC(=O)c1cc(C#CC2CCN(C(O)O)CC2)cc(N(CC[C@H]2CC2C)C2CCOCC2)c1C.
What is the InChIKey of methyl 5-[2-[1-(dihydroxymethyl)piperidin-4-yl]ethynyl]-2-methyl-3-[2-[(1R)-2-methylcyclopropyl]ethyl-(oxan-4-yl)amino]benzoate?
The InChIKey is APRRJNYZKKCDEQ-BVHINDKJSA-N. The full InChI is InChI=1S/C28H40N2O5/c1-19-16-23(19)8-13-30(24-9-14-35-15-10-24)26-18-22(17-25(20(26)2)27(31)34-3)5-4-21-6-11-29(12-7-21)28(32)33/h17-19,21,23-24,28,32-33H,6-16H2,1-3H3/t19?,23-/m0/s1.
What are the key properties of methyl 5-[2-[1-(dihydroxymethyl)piperidin-4-yl]ethynyl]-2-methyl-3-[2-[(1R)-2-methylcyclopropyl]ethyl-(oxan-4-yl)amino]benzoate?
methyl 5-[2-[1-(dihydroxymethyl)piperidin-4-yl]ethynyl]-2-methyl-3-[2-[(1R)-2-methylcyclopropyl]ethyl-(oxan-4-yl)amino]benzoate has a molecular weight of 484.64 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[1-(dihydroxymethyl)piperidin-4-yl]ethynyl]-2-methyl-3-[2-[(1R)-2-methylcyclopropyl]ethyl-(oxan-4-yl)amino]benzoate is sourced from PubChem (CID 144610546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).