methyl 4-[[(4S)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-4-(methoxymethyl)-2-oxoimidazolidin-1-yl]methyl]benzoate

C31H42ClN5O5 — CID 86629537

IUPACmethyl 4-[[(4S)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-4-(methoxymethyl)-2-oxoimidazolidin-1-yl]methyl]benzoate
SMILESCOC[C@@H]1CN(Cc2ccc(C(=O)OC)cc2)C(=O)N1C1CCN(C(C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C31H42ClN5O5/c1-20-16-27(32)34-22(3)28(20)29(38)33-13-10-21(2)35-14-11-25(12-15-35)37-26(19-41-4)18-36(31(37)40)17-23-6-8-24(9-7-23)30(39)42-5/h6-9,16,21,25-26H,10-15,17-19H2,1-5H3,(H,33,38)/t21?,26-/m0/s1
InChIKeyWNKUVTYYHZDVIB-UQTORGHUSA-N
MW600.16 g/mol
LogP4.06
Rot. Bonds11

About methyl 4-[[(4S)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-4-(methoxymethyl)-2-oxoimidazolidin-1-yl]methyl]benzoate

methyl 4-[[(4S)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-4-(methoxymethyl)-2-oxoimidazolidin-1-yl]methyl]benzoate (PubChem CID 86629537) has the molecular formula C31H42ClN5O5 and a molecular weight of 600.16 g/mol. Its IUPAC name is methyl 4-[[(4S)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-4-(methoxymethyl)-2-oxoimidazolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4S)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-4-(methoxymethyl)-2-oxoimidazolidin-1-yl]methyl]benzoate
PubChem CID86629537
Molecular FormulaC31H42ClN5O5
Molecular Weight600.16 g/mol
Exact Mass599.29
IUPAC Namemethyl 4-[[(4S)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-4-(methoxymethyl)-2-oxoimidazolidin-1-yl]methyl]benzoate
SMILESCOC[C@@H]1CN(Cc2ccc(C(=O)OC)cc2)C(=O)N1C1CCN(C(C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C31H42ClN5O5/c1-20-16-27(32)34-22(3)28(20)29(38)33-13-10-21(2)35-14-11-25(12-15-35)37-26(19-41-4)18-36(31(37)40)17-23-6-8-24(9-7-23)30(39)42-5/h6-9,16,21,25-26H,10-15,17-19H2,1-5H3,(H,33,38)/t21?,26-/m0/s1
InChIKeyWNKUVTYYHZDVIB-UQTORGHUSA-N
XLogP4.06
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.16
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 4-[[(4S)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-4-(methoxymethyl)-2-oxoimidazolidin-1-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4S)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-4-(methoxymethyl)-2-oxoimidazolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(4S)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-4-(methoxymethyl)-2-oxoimidazolidin-1-yl]methyl]benzoate (CID 86629537) is methyl 4-[[(4S)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-4-(methoxymethyl)-2-oxoimidazolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4S)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-4-(methoxymethyl)-2-oxoimidazolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4S)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-4-(methoxymethyl)-2-oxoimidazolidin-1-yl]methyl]benzoate is COC[C@@H]1CN(Cc2ccc(C(=O)OC)cc2)C(=O)N1C1CCN(C(C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.
What is the InChIKey of methyl 4-[[(4S)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-4-(methoxymethyl)-2-oxoimidazolidin-1-yl]methyl]benzoate?
The InChIKey is WNKUVTYYHZDVIB-UQTORGHUSA-N. The full InChI is InChI=1S/C31H42ClN5O5/c1-20-16-27(32)34-22(3)28(20)29(38)33-13-10-21(2)35-14-11-25(12-15-35)37-26(19-41-4)18-36(31(37)40)17-23-6-8-24(9-7-23)30(39)42-5/h6-9,16,21,25-26H,10-15,17-19H2,1-5H3,(H,33,38)/t21?,26-/m0/s1.
What are the key properties of methyl 4-[[(4S)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-4-(methoxymethyl)-2-oxoimidazolidin-1-yl]methyl]benzoate?
methyl 4-[[(4S)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-4-(methoxymethyl)-2-oxoimidazolidin-1-yl]methyl]benzoate has a molecular weight of 600.16 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4S)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-4-(methoxymethyl)-2-oxoimidazolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 86629537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).