propan-2-yl 3-[4-cyclohexyl-2-oxo-3-(3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate;hydrochloride

C28H42ClN3O3 — CID 22077953

IUPACpropan-2-yl 3-[4-cyclohexyl-2-oxo-3-(3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate;hydrochloride
SMILESC=CCN1CCc2ccc(N3C(=O)NCC3(CCC(=O)OC(C)C)C3CCCCC3)cc2CC1.Cl
InChIInChI=1S/C28H41N3O3.ClH/c1-4-16-30-17-13-22-10-11-25(19-23(22)14-18-30)31-27(33)29-20-28(31,24-8-6-5-7-9-24)15-12-26(32)34-21(2)3;/h4,10-11,19,21,24H,1,5-9,12-18,20H2,2-3H3,(H,29,33);1H
InChIKeyQJCSPYJEHPEQRB-UHFFFAOYSA-N
MW504.12 g/mol
LogP5.28
Rot. Bonds8

About propan-2-yl 3-[4-cyclohexyl-2-oxo-3-(3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate;hydrochloride

propan-2-yl 3-[4-cyclohexyl-2-oxo-3-(3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate;hydrochloride (PubChem CID 22077953) has the molecular formula C28H42ClN3O3 and a molecular weight of 504.12 g/mol. Its IUPAC name is propan-2-yl 3-[4-cyclohexyl-2-oxo-3-(3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl 3-[4-cyclohexyl-2-oxo-3-(3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate;hydrochloride
PubChem CID22077953
Molecular FormulaC28H42ClN3O3
Molecular Weight504.12 g/mol
Exact Mass503.29
IUPAC Namepropan-2-yl 3-[4-cyclohexyl-2-oxo-3-(3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate;hydrochloride
SMILESC=CCN1CCc2ccc(N3C(=O)NCC3(CCC(=O)OC(C)C)C3CCCCC3)cc2CC1.Cl
InChIInChI=1S/C28H41N3O3.ClH/c1-4-16-30-17-13-22-10-11-25(19-23(22)14-18-30)31-27(33)29-20-28(31,24-8-6-5-7-9-24)15-12-26(32)34-21(2)3;/h4,10-11,19,21,24H,1,5-9,12-18,20H2,2-3H3,(H,29,33);1H
InChIKeyQJCSPYJEHPEQRB-UHFFFAOYSA-N
XLogP5.28
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.12
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[4-cyclohexyl-2-oxo-3-(3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate;hydrochloride?
The IUPAC name of propan-2-yl 3-[4-cyclohexyl-2-oxo-3-(3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate;hydrochloride (CID 22077953) is propan-2-yl 3-[4-cyclohexyl-2-oxo-3-(3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate;hydrochloride.
What is the SMILES notation for propan-2-yl 3-[4-cyclohexyl-2-oxo-3-(3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate;hydrochloride?
The canonical SMILES for propan-2-yl 3-[4-cyclohexyl-2-oxo-3-(3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate;hydrochloride is C=CCN1CCc2ccc(N3C(=O)NCC3(CCC(=O)OC(C)C)C3CCCCC3)cc2CC1.Cl.
What is the InChIKey of propan-2-yl 3-[4-cyclohexyl-2-oxo-3-(3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate;hydrochloride?
The InChIKey is QJCSPYJEHPEQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O3.ClH/c1-4-16-30-17-13-22-10-11-25(19-23(22)14-18-30)31-27(33)29-20-28(31,24-8-6-5-7-9-24)15-12-26(32)34-21(2)3;/h4,10-11,19,21,24H,1,5-9,12-18,20H2,2-3H3,(H,29,33);1H.
What are the key properties of propan-2-yl 3-[4-cyclohexyl-2-oxo-3-(3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate;hydrochloride?
propan-2-yl 3-[4-cyclohexyl-2-oxo-3-(3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate;hydrochloride has a molecular weight of 504.12 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[4-cyclohexyl-2-oxo-3-(3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate;hydrochloride is sourced from PubChem (CID 22077953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).