methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate

C30H39N3O3 — CID 67626388

IUPACmethyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate
SMILESCOC(=O)CCC1CN(C2CCCCC2)C(=O)N1c1ccc2c(c1)CCN(Cc1ccccc1)CC2
InChIInChI=1S/C30H39N3O3/c1-36-29(34)15-14-28-22-32(26-10-6-3-7-11-26)30(35)33(28)27-13-12-24-16-18-31(19-17-25(24)20-27)21-23-8-4-2-5-9-23/h2,4-5,8-9,12-13,20,26,28H,3,6-7,10-11,14-19,21-22H2,1H3
InChIKeyBFCYHHKGLXEBIY-UHFFFAOYSA-N
MW489.66 g/mol
LogP5.18
Rot. Bonds7

About methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate

methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate (PubChem CID 67626388) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate
PubChem CID67626388
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC Namemethyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate
SMILESCOC(=O)CCC1CN(C2CCCCC2)C(=O)N1c1ccc2c(c1)CCN(Cc1ccccc1)CC2
InChIInChI=1S/C30H39N3O3/c1-36-29(34)15-14-28-22-32(26-10-6-3-7-11-26)30(35)33(28)27-13-12-24-16-18-31(19-17-25(24)20-27)21-23-8-4-2-5-9-23/h2,4-5,8-9,12-13,20,26,28H,3,6-7,10-11,14-19,21-22H2,1H3
InChIKeyBFCYHHKGLXEBIY-UHFFFAOYSA-N
XLogP5.18
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate;hydrochloride
CID 67626387
methyl 3-[1-cyclohexyl-3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]propanoate
CID 67624865
methyl 3-[4-cyclohexyl-3-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]propanoate
CID 22078022
1-[4-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propyl]piperidin-1-yl]ethanone
CID 70203425
(7aS)-2-(1-benzylpiperidin-4-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 46222885
methyl 4-[[4-(3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]benzoate
CID 69177833
methyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride
CID 18621055
methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate
CID 95310445
1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-(1-methylpiperidin-4-yl)propan-1-one;dihydrochloride
CID 18620857
methyl 3-(1-acetyl-3-benzyl-1,3-diazinan-2-yl)propanoate
CID 102311238
methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041
methyl 4-[4-[[3-(1-benzylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071285

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate?
The IUPAC name of methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate (CID 67626388) is methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate.
What is the SMILES notation for methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate?
The canonical SMILES for methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate is COC(=O)CCC1CN(C2CCCCC2)C(=O)N1c1ccc2c(c1)CCN(Cc1ccccc1)CC2.
What is the InChIKey of methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate?
The InChIKey is BFCYHHKGLXEBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-36-29(34)15-14-28-22-32(26-10-6-3-7-11-26)30(35)33(28)27-13-12-24-16-18-31(19-17-25(24)20-27)21-23-8-4-2-5-9-23/h2,4-5,8-9,12-13,20,26,28H,3,6-7,10-11,14-19,21-22H2,1H3.
What are the key properties of methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate?
methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate has a molecular weight of 489.66 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-cyclohexyl-2-oxoimidazolidin-4-yl]propanoate is sourced from PubChem (CID 67626388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).