methyl 1-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-3-carboxylate

C27H28N2O3 — CID 66666126

IUPACmethyl 1-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2ccc([C@@H](CC(=O)c3ccnc(C)c3)c3ccccc3C)cc2)C1
InChIInChI=1S/C27H28N2O3/c1-18-6-4-5-7-24(18)25(15-26(30)21-12-13-28-19(2)14-21)20-8-10-23(11-9-20)29-16-22(17-29)27(31)32-3/h4-14,22,25H,15-17H2,1-3H3/t25-/m1/s1
InChIKeyLWJFDCUEELPGOD-RUZDIDTESA-N
MW428.53 g/mol
LogP4.71
Rot. Bonds7

About methyl 1-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-3-carboxylate

methyl 1-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-3-carboxylate (PubChem CID 66666126) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is methyl 1-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-3-carboxylate
PubChem CID66666126
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Namemethyl 1-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2ccc([C@@H](CC(=O)c3ccnc(C)c3)c3ccccc3C)cc2)C1
InChIInChI=1S/C27H28N2O3/c1-18-6-4-5-7-24(18)25(15-26(30)21-12-13-28-19(2)14-21)20-8-10-23(11-9-20)29-16-22(17-29)27(31)32-3/h4-14,22,25H,15-17H2,1-3H3/t25-/m1/s1
InChIKeyLWJFDCUEELPGOD-RUZDIDTESA-N
XLogP4.71
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-3-carboxylate (CID 66666126) is methyl 1-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-3-carboxylate is COC(=O)C1CN(c2ccc([C@@H](CC(=O)c3ccnc(C)c3)c3ccccc3C)cc2)C1.
What is the InChIKey of methyl 1-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-3-carboxylate?
The InChIKey is LWJFDCUEELPGOD-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28N2O3/c1-18-6-4-5-7-24(18)25(15-26(30)21-12-13-28-19(2)14-21)20-8-10-23(11-9-20)29-16-22(17-29)27(31)32-3/h4-14,22,25H,15-17H2,1-3H3/t25-/m1/s1.
What are the key properties of methyl 1-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-3-carboxylate?
methyl 1-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-3-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-3-carboxylate is sourced from PubChem (CID 66666126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).