1-[5-[[(4-acetylphenyl)methyl-cyclopropylamino]methyl]-3-pyridinyl]-2-(4-isocyanophenyl)ethanone;hydrochloride

C27H26ClN3O2 — CID 158691931

IUPAC1-[5-[[(4-acetylphenyl)methyl-cyclopropylamino]methyl]-3-pyridinyl]-2-(4-isocyanophenyl)ethanone;hydrochloride
SMILESCl.[C-]#[N+]c1ccc(CC(=O)c2cncc(CN(Cc3ccc(C(C)=O)cc3)C3CC3)c2)cc1
InChIInChI=1S/C27H25N3O2.ClH/c1-19(31)23-7-3-21(4-8-23)17-30(26-11-12-26)18-22-13-24(16-29-15-22)27(32)14-20-5-9-25(28-2)10-6-20;/h3-10,13,15-16,26H,11-12,14,17-18H2,1H3;1H
InChIKeyLHOSPHOVKGDPBA-UHFFFAOYSA-N
MW459.98 g/mol
LogP5.85
Rot. Bonds9

About 1-[5-[[(4-acetylphenyl)methyl-cyclopropylamino]methyl]-3-pyridinyl]-2-(4-isocyanophenyl)ethanone;hydrochloride

1-[5-[[(4-acetylphenyl)methyl-cyclopropylamino]methyl]-3-pyridinyl]-2-(4-isocyanophenyl)ethanone;hydrochloride (PubChem CID 158691931) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 1-[5-[[(4-acetylphenyl)methyl-cyclopropylamino]methyl]-3-pyridinyl]-2-(4-isocyanophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[5-[[(4-acetylphenyl)methyl-cyclopropylamino]methyl]-3-pyridinyl]-2-(4-isocyanophenyl)ethanone;hydrochloride
PubChem CID158691931
Molecular FormulaC27H26ClN3O2
Molecular Weight459.98 g/mol
Exact Mass459.17
IUPAC Name1-[5-[[(4-acetylphenyl)methyl-cyclopropylamino]methyl]-3-pyridinyl]-2-(4-isocyanophenyl)ethanone;hydrochloride
SMILESCl.[C-]#[N+]c1ccc(CC(=O)c2cncc(CN(Cc3ccc(C(C)=O)cc3)C3CC3)c2)cc1
InChIInChI=1S/C27H25N3O2.ClH/c1-19(31)23-7-3-21(4-8-23)17-30(26-11-12-26)18-22-13-24(16-29-15-22)27(32)14-20-5-9-25(28-2)10-6-20;/h3-10,13,15-16,26H,11-12,14,17-18H2,1H3;1H
InChIKeyLHOSPHOVKGDPBA-UHFFFAOYSA-N
XLogP5.85
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(4-acetylphenyl)methyl-cyclopropylamino]methyl]-3-pyridinyl]-2-(4-isocyanophenyl)ethanone;hydrochloride?
The IUPAC name of 1-[5-[[(4-acetylphenyl)methyl-cyclopropylamino]methyl]-3-pyridinyl]-2-(4-isocyanophenyl)ethanone;hydrochloride (CID 158691931) is 1-[5-[[(4-acetylphenyl)methyl-cyclopropylamino]methyl]-3-pyridinyl]-2-(4-isocyanophenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[5-[[(4-acetylphenyl)methyl-cyclopropylamino]methyl]-3-pyridinyl]-2-(4-isocyanophenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[5-[[(4-acetylphenyl)methyl-cyclopropylamino]methyl]-3-pyridinyl]-2-(4-isocyanophenyl)ethanone;hydrochloride is Cl.[C-]#[N+]c1ccc(CC(=O)c2cncc(CN(Cc3ccc(C(C)=O)cc3)C3CC3)c2)cc1.
What is the InChIKey of 1-[5-[[(4-acetylphenyl)methyl-cyclopropylamino]methyl]-3-pyridinyl]-2-(4-isocyanophenyl)ethanone;hydrochloride?
The InChIKey is LHOSPHOVKGDPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2.ClH/c1-19(31)23-7-3-21(4-8-23)17-30(26-11-12-26)18-22-13-24(16-29-15-22)27(32)14-20-5-9-25(28-2)10-6-20;/h3-10,13,15-16,26H,11-12,14,17-18H2,1H3;1H.
What are the key properties of 1-[5-[[(4-acetylphenyl)methyl-cyclopropylamino]methyl]-3-pyridinyl]-2-(4-isocyanophenyl)ethanone;hydrochloride?
1-[5-[[(4-acetylphenyl)methyl-cyclopropylamino]methyl]-3-pyridinyl]-2-(4-isocyanophenyl)ethanone;hydrochloride has a molecular weight of 459.98 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(4-acetylphenyl)methyl-cyclopropylamino]methyl]-3-pyridinyl]-2-(4-isocyanophenyl)ethanone;hydrochloride is sourced from PubChem (CID 158691931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).