(E)-3-(4-chlorophenyl)-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide

C28H33Cl3N4O2 — CID 46897058

IUPAC(E)-3-(4-chlorophenyl)-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC[C@@H]1CCN(Cc2cc(Cl)cc(Cl)c2)C(=O)[C@H](CN2CCCCC2)N1
InChIInChI=1S/C28H33Cl3N4O2/c29-22-7-4-20(5-8-22)6-9-27(36)32-17-25-10-13-35(18-21-14-23(30)16-24(31)15-21)28(37)26(33-25)19-34-11-2-1-3-12-34/h4-9,14-16,25-26,33H,1-3,10-13,17-19H2,(H,32,36)/b9-6+/t25-,26-/m0/s1
InChIKeyDUBAUGQBIPHGAX-ASHVHYHESA-N
MW563.96 g/mol
LogP5.02
Rot. Bonds8

About (E)-3-(4-chlorophenyl)-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide (PubChem CID 46897058) has the molecular formula C28H33Cl3N4O2 and a molecular weight of 563.96 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide
PubChem CID46897058
Molecular FormulaC28H33Cl3N4O2
Molecular Weight563.96 g/mol
Exact Mass562.17
IUPAC Name(E)-3-(4-chlorophenyl)-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC[C@@H]1CCN(Cc2cc(Cl)cc(Cl)c2)C(=O)[C@H](CN2CCCCC2)N1
InChIInChI=1S/C28H33Cl3N4O2/c29-22-7-4-20(5-8-22)6-9-27(36)32-17-25-10-13-35(18-21-14-23(30)16-24(31)15-21)28(37)26(33-25)19-34-11-2-1-3-12-34/h4-9,14-16,25-26,33H,1-3,10-13,17-19H2,(H,32,36)/b9-6+/t25-,26-/m0/s1
InChIKeyDUBAUGQBIPHGAX-ASHVHYHESA-N
XLogP5.02
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.96
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide (CID 46897058) is (E)-3-(4-chlorophenyl)-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)NC[C@@H]1CCN(Cc2cc(Cl)cc(Cl)c2)C(=O)[C@H](CN2CCCCC2)N1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide?
The InChIKey is DUBAUGQBIPHGAX-ASHVHYHESA-N. The full InChI is InChI=1S/C28H33Cl3N4O2/c29-22-7-4-20(5-8-22)6-9-27(36)32-17-25-10-13-35(18-21-14-23(30)16-24(31)15-21)28(37)26(33-25)19-34-11-2-1-3-12-34/h4-9,14-16,25-26,33H,1-3,10-13,17-19H2,(H,32,36)/b9-6+/t25-,26-/m0/s1.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide has a molecular weight of 563.96 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(piperidin-1-ylmethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 46897058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).